(3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid

C17H27N2O2+ — CID 71270742

IUPAC(3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CC[C@@H](CNCc2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)19(16(20)21)10-9-15(13-19)12-18-11-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3/p+1/t15-,19?/m0/s1
InChIKeyTULTWSRHWFVQMI-FUKCDUGKSA-O
MW291.41 g/mol
LogP3.09
Rot. Bonds4

About (3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid

(3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid (PubChem CID 71270742) has the molecular formula C17H27N2O2+ and a molecular weight of 291.41 g/mol. Its IUPAC name is (3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid
PubChem CID71270742
Molecular FormulaC17H27N2O2+
Molecular Weight291.41 g/mol
Exact Mass291.21
IUPAC Name(3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CC[C@@H](CNCc2ccccc2)C1
InChIInChI=1S/C17H26N2O2/c1-17(2,3)19(16(20)21)10-9-15(13-19)12-18-11-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3/p+1/t15-,19?/m0/s1
InChIKeyTULTWSRHWFVQMI-FUKCDUGKSA-O
XLogP3.09
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.41
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid with MolForge

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

Launch Full Analysis

Related Compounds

N-benzyl-1-cyclobutylmethanamine;methanol
CID 170726729
4-[(benzylamino)methyl]-1-methylcyclohexane-1-carboxylic acid
CID 90015837
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
benzaldehyde;N-benzyl-1-cyclopropylmethanamine
CID 158539783
4-[(benzylamino)methyl]-1-tert-butylpyrrolidin-2-one
CID 141168834
[4-[(benzylamino)methyl]cyclohexyl] butanoate
CID 91414149
N-benzyl-1-[(3S)-pyrrolidin-3-yl]methanamine
CID 10726362
ethyl 4-[3-(benzylamino)propyl]piperidine-1-carboxylate
CID 21241620
N-benzyl-4-cyclopropylbutan-1-amine
CID 165438994
4-[(cyclooctylmethylamino)methyl]benzoic acid
CID 122030513
N-benzyl-1-(1-ethylpyrrolidin-2-yl)methanamine;oxalic acid
CID 17053062
[3-[(cyclohexylmethylamino)methyl]phenyl]methylcarbamic acid
CID 68520941

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid?
The IUPAC name of (3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid (CID 71270742) is (3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid?
The canonical SMILES for (3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)CC[C@@H](CNCc2ccccc2)C1.
What is the InChIKey of (3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid?
The InChIKey is TULTWSRHWFVQMI-FUKCDUGKSA-O. The full InChI is InChI=1S/C17H26N2O2/c1-17(2,3)19(16(20)21)10-9-15(13-19)12-18-11-14-7-5-4-6-8-14/h4-8,15,18H,9-13H2,1-3H3/p+1/t15-,19?/m0/s1.
What are the key properties of (3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid?
(3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid has a molecular weight of 291.41 g/mol, XLogP of 3.09, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(benzylamino)methyl]-1-tert-butylpyrrolidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 71270742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).