2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid

C16H25N3O2 — CID 135324489

IUPAC2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)[C@H]1C[C@@H](CN)N(Cc2ccccc2)C1
InChIInChI=1S/C16H25N3O2/c1-16(2,18-15(20)21)13-8-14(9-17)19(11-13)10-12-6-4-3-5-7-12/h3-7,13-14,18H,8-11,17H2,1-2H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyVJVMRMFILYPVOG-KBPBESRZSA-N
MW291.39 g/mol
LogP1.88
Rot. Bonds5

About 2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid

2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid (PubChem CID 135324489) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid
PubChem CID135324489
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid
SMILESCC(C)(NC(=O)O)[C@H]1C[C@@H](CN)N(Cc2ccccc2)C1
InChIInChI=1S/C16H25N3O2/c1-16(2,18-15(20)21)13-8-14(9-17)19(11-13)10-12-6-4-3-5-7-12/h3-7,13-14,18H,8-11,17H2,1-2H3,(H,20,21)/t13-,14-/m0/s1
InChIKeyVJVMRMFILYPVOG-KBPBESRZSA-N
XLogP1.88
TPSA78.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid?
The IUPAC name of 2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid (CID 135324489) is 2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid.
What is the SMILES notation for 2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid?
The canonical SMILES for 2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid is CC(C)(NC(=O)O)[C@H]1C[C@@H](CN)N(Cc2ccccc2)C1.
What is the InChIKey of 2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid?
The InChIKey is VJVMRMFILYPVOG-KBPBESRZSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-16(2,18-15(20)21)13-8-14(9-17)19(11-13)10-12-6-4-3-5-7-12/h3-7,13-14,18H,8-11,17H2,1-2H3,(H,20,21)/t13-,14-/m0/s1.
What are the key properties of 2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid?
2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid has a molecular weight of 291.39 g/mol, XLogP of 1.88, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5S)-5-(aminomethyl)-1-benzylpyrrolidin-3-yl]propan-2-ylcarbamic acid is sourced from PubChem (CID 135324489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).