tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate

C16H25N3O2 — CID 34178229

IUPACtert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(CN)cc2)C1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)18-13-8-9-19(11-13)14-6-4-12(10-17)5-7-14/h4-7,13H,8-11,17H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyQQSIMCRQAPSTTN-ZDUSSCGKSA-N
MW291.40 g/mol
LogP2.25
Rot. Bonds3

About tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate (PubChem CID 34178229) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
PubChem CID34178229
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nametert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(CN)cc2)C1
InChIInChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)18-13-8-9-19(11-13)14-6-4-12(10-17)5-7-14/h4-7,13H,8-11,17H2,1-3H3,(H,18,20)/t13-/m0/s1
InChIKeyQQSIMCRQAPSTTN-ZDUSSCGKSA-N
XLogP2.25
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate
CID 44607634
tert-butyl N-[1-(4-hydroxyphenyl)pyrrolidin-3-yl]carbamate
CID 142553553
tert-butyl N-[(3R)-1-(4-chlorophenyl)pyrrolidin-3-yl]carbamate
CID 178166297
tert-butyl N-[1-[[4-(aminomethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
CID 175191930
tert-butyl N-[1-(4-formylphenyl)pyrrolidin-3-yl]carbamate
CID 91755325
tert-butyl N-[1-[4-(7-tert-butylsulfonylheptyl)phenyl]pyrrolidin-3-yl]carbamate
CID 159392270
tert-butyl N-[(3S)-1-pyridin-3-ylpyrrolidin-3-yl]carbamate
CID 131747678
tert-butyl N-[(3R)-1-(3-methylphenyl)pyrrolidin-3-yl]carbamate;sulfur dioxide
CID 165075706
tert-butyl N-[[4-[[1-(4-chlorophenyl)pyrrolidin-3-yl]carbamoyl]phenyl]methyl]carbamate
CID 166200909
4-[(3S)-3-aminopyrrolidin-1-yl]-N-methylbenzenesulfonamide;tert-butyl N-[(3S)-1-[4-(methylsulfamoyl)phenyl]pyrrolidin-3-yl]carbamate;methane
CID 161250249
tert-butyl N-[(3R)-1-(4-formylphenyl)piperidin-3-yl]carbamate
CID 124678829
methyl 4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]benzoate
CID 90090878

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate (CID 34178229) is tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2ccc(CN)cc2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate?
The InChIKey is QQSIMCRQAPSTTN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,3)21-15(20)18-13-8-9-19(11-13)14-6-4-12(10-17)5-7-14/h4-7,13H,8-11,17H2,1-3H3,(H,18,20)/t13-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate has a molecular weight of 291.40 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-[4-(aminomethyl)phenyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 34178229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).