(3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride

C69H75ClN14 — CID 159644483

IUPAC(3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride
SMILESC[C@@H](N[C@H]1CCN(c2nn[nH]n2)C1)c1cccc2ccccc12.C[C@@H](N[C@H]1CCN(c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1)c1cccc2ccccc12.C[C@@H](N[C@H]1CCNC1)c1cccc2ccccc12.Cl
InChIInChI=1S/C36H34N6.C17H20N6.C16H20N2.ClH/c1-27(33-23-13-15-28-14-11-12-22-34(28)33)37-32-24-25-41(26-32)35-38-40-42(39-35)36(29-16-5-2-6-17-29,30-18-7-3-8-19-30)31-20-9-4-10-21-31;1-12(15-8-4-6-13-5-2-3-7-16(13)15)18-14-9-10-23(11-14)17-19-21-22-20-17;1-12(18-14-9-10-17-11-14)15-8-4-6-13-5-2-3-7-16(13)15;/h2-23,27,32,37H,24-26H2,1H3;2-8,12,14,18H,9-11H2,1H3,(H,19,20,21,22);2-8,12,14,17-18H,9-11H2,1H3;1H/t27-,32+;2*12-,14+;/m111./s1
InChIKeyGHAVTKOQZPJRRZ-FOLPKNGVSA-N
MW1135.91 g/mol
LogP12.15
Rot. Bonds15

About (3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride

(3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride (PubChem CID 159644483) has the molecular formula C69H75ClN14 and a molecular weight of 1135.91 g/mol. Its IUPAC name is (3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride.

Molecular Properties

Compound Name(3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride
PubChem CID159644483
Molecular FormulaC69H75ClN14
Molecular Weight1135.91 g/mol
Exact Mass1134.60
IUPAC Name(3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride
SMILESC[C@@H](N[C@H]1CCN(c2nn[nH]n2)C1)c1cccc2ccccc12.C[C@@H](N[C@H]1CCN(c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1)c1cccc2ccccc12.C[C@@H](N[C@H]1CCNC1)c1cccc2ccccc12.Cl
InChIInChI=1S/C36H34N6.C17H20N6.C16H20N2.ClH/c1-27(33-23-13-15-28-14-11-12-22-34(28)33)37-32-24-25-41(26-32)35-38-40-42(39-35)36(29-16-5-2-6-17-29,30-18-7-3-8-19-30)31-20-9-4-10-21-31;1-12(15-8-4-6-13-5-2-3-7-16(13)15)18-14-9-10-23(11-14)17-19-21-22-20-17;1-12(18-14-9-10-17-11-14)15-8-4-6-13-5-2-3-7-16(13)15;/h2-23,27,32,37H,24-26H2,1H3;2-8,12,14,18H,9-11H2,1H3,(H,19,20,21,22);2-8,12,14,17-18H,9-11H2,1H3;1H/t27-,32+;2*12-,14+;/m111./s1
InChIKeyGHAVTKOQZPJRRZ-FOLPKNGVSA-N
XLogP12.15
TPSA152.66 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001135.91
LogP ≤ 512.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze (3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride?
The IUPAC name of (3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride (CID 159644483) is (3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride.
What is the SMILES notation for (3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride?
The canonical SMILES for (3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride is C[C@@H](N[C@H]1CCN(c2nn[nH]n2)C1)c1cccc2ccccc12.C[C@@H](N[C@H]1CCN(c2nnn(C(c3ccccc3)(c3ccccc3)c3ccccc3)n2)C1)c1cccc2ccccc12.C[C@@H](N[C@H]1CCNC1)c1cccc2ccccc12.Cl.
What is the InChIKey of (3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride?
The InChIKey is GHAVTKOQZPJRRZ-FOLPKNGVSA-N. The full InChI is InChI=1S/C36H34N6.C17H20N6.C16H20N2.ClH/c1-27(33-23-13-15-28-14-11-12-22-34(28)33)37-32-24-25-41(26-32)35-38-40-42(39-35)36(29-16-5-2-6-17-29,30-18-7-3-8-19-30)31-20-9-4-10-21-31;1-12(15-8-4-6-13-5-2-3-7-16(13)15)18-14-9-10-23(11-14)17-19-21-22-20-17;1-12(18-14-9-10-17-11-14)15-8-4-6-13-5-2-3-7-16(13)15;/h2-23,27,32,37H,24-26H2,1H3;2-8,12,14,18H,9-11H2,1H3,(H,19,20,21,22);2-8,12,14,17-18H,9-11H2,1H3;1H/t27-,32+;2*12-,14+;/m111./s1.
What are the key properties of (3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride?
(3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride has a molecular weight of 1135.91 g/mol, XLogP of 12.15, 15 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(1R)-1-naphthalen-1-ylethyl]pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2H-tetrazol-5-yl)pyrrolidin-3-amine;(3S)-N-[(1R)-1-naphthalen-1-ylethyl]-1-(2-trityltetrazol-5-yl)pyrrolidin-3-amine;hydrochloride is sourced from PubChem (CID 159644483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).