[(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol

C18H27N5O — CID 172883901

IUPAC[(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol
SMILESCCCCn1nnnc1[C@@H]1CC[C@@H](CO)N1CCc1ccccc1
InChIInChI=1S/C18H27N5O/c1-2-3-12-23-18(19-20-21-23)17-10-9-16(14-24)22(17)13-11-15-7-5-4-6-8-15/h4-8,16-17,24H,2-3,9-14H2,1H3/t16-,17-/m0/s1
InChIKeyUITVCZCCPOWDDQ-IRXDYDNUSA-N
MW329.45 g/mol
LogP2.21
Rot. Bonds8

About [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol

[(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol (PubChem CID 172883901) has the molecular formula C18H27N5O and a molecular weight of 329.45 g/mol. Its IUPAC name is [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol
PubChem CID172883901
Molecular FormulaC18H27N5O
Molecular Weight329.45 g/mol
Exact Mass329.22
IUPAC Name[(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol
SMILESCCCCn1nnnc1[C@@H]1CC[C@@H](CO)N1CCc1ccccc1
InChIInChI=1S/C18H27N5O/c1-2-3-12-23-18(19-20-21-23)17-10-9-16(14-24)22(17)13-11-15-7-5-4-6-8-15/h4-8,16-17,24H,2-3,9-14H2,1H3/t16-,17-/m0/s1
InChIKeyUITVCZCCPOWDDQ-IRXDYDNUSA-N
XLogP2.21
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol (CID 172883901) is [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol is CCCCn1nnnc1[C@@H]1CC[C@@H](CO)N1CCc1ccccc1.
What is the InChIKey of [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol?
The InChIKey is UITVCZCCPOWDDQ-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H27N5O/c1-2-3-12-23-18(19-20-21-23)17-10-9-16(14-24)22(17)13-11-15-7-5-4-6-8-15/h4-8,16-17,24H,2-3,9-14H2,1H3/t16-,17-/m0/s1.
What are the key properties of [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol?
[(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol has a molecular weight of 329.45 g/mol, XLogP of 2.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-5-(1-butyltetrazol-5-yl)-1-(2-phenylethyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 172883901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).