benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride

C19H31ClN2O2 — CID 158388388

IUPACbenzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride
SMILESCC(C)CC(C(=O)OCc1ccccc1)N(C)C[C@@H]1CCCN1.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-15(2)12-18(21(3)13-17-10-7-11-20-17)19(22)23-14-16-8-5-4-6-9-16;/h4-6,8-9,15,17-18,20H,7,10-14H2,1-3H3;1H/t17-,18?;/m0./s1
InChIKeyGVGVXFKCKXBOKS-OQICONIUSA-N
MW354.92 g/mol
LogP3.25
Rot. Bonds8

About benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride

benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride (PubChem CID 158388388) has the molecular formula C19H31ClN2O2 and a molecular weight of 354.92 g/mol. Its IUPAC name is benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride
PubChem CID158388388
Molecular FormulaC19H31ClN2O2
Molecular Weight354.92 g/mol
Exact Mass354.21
IUPAC Namebenzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride
SMILESCC(C)CC(C(=O)OCc1ccccc1)N(C)C[C@@H]1CCCN1.Cl
InChIInChI=1S/C19H30N2O2.ClH/c1-15(2)12-18(21(3)13-17-10-7-11-20-17)19(22)23-14-16-8-5-4-6-9-16;/h4-6,8-9,15,17-18,20H,7,10-14H2,1-3H3;1H/t17-,18?;/m0./s1
InChIKeyGVGVXFKCKXBOKS-OQICONIUSA-N
XLogP3.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.92
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride 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

benzyl 2-[cyclopentylmethyl(methyl)amino]-4-methylpentanoate
CID 59978108
benzyl N-ethyl-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
CID 96555664
benzyl N-ethyl-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
CID 66569368
benzyl 2-[ethyl(methyl)amino]-4-methylpentanoate
CID 142105808
benzyl 2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate
CID 58649444
benzyl (2R)-2-[[(2S)-1-[(2S)-2-hydroxypropanoyl]pyrrolidin-2-yl]methyl-methylamino]-4-methylpentanoate
CID 46217033
benzyl N-[[(2R)-piperidin-2-yl]methyl]-N-(trifluoromethyl)carbamate
CID 97168559
benzyl 3-[(2S)-pyrrolidin-2-yl]propanoate
CID 58375773
2-phenyl-N-(piperidin-2-ylmethyl)-N-propan-2-ylacetamide
CID 106626684
N,2-dimethyl-1-phenyl-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106602398
benzyl N-[butanoyl(pyrrolidin-2-ylmethyl)amino]carbamate
CID 67665184
N-methyl-1,1-diphenyl-N-(pyrrolidin-2-ylmethyl)methanamine
CID 106602654

Frequently Asked Questions

What is the IUPAC name of benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride?
The IUPAC name of benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride (CID 158388388) is benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride.
What is the SMILES notation for benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride?
The canonical SMILES for benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride is CC(C)CC(C(=O)OCc1ccccc1)N(C)C[C@@H]1CCCN1.Cl.
What is the InChIKey of benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride?
The InChIKey is GVGVXFKCKXBOKS-OQICONIUSA-N. The full InChI is InChI=1S/C19H30N2O2.ClH/c1-15(2)12-18(21(3)13-17-10-7-11-20-17)19(22)23-14-16-8-5-4-6-9-16;/h4-6,8-9,15,17-18,20H,7,10-14H2,1-3H3;1H/t17-,18?;/m0./s1.
What are the key properties of benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride?
benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride has a molecular weight of 354.92 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-methyl-2-[methyl-[[(2S)-pyrrolidin-2-yl]methyl]amino]pentanoate;hydrochloride is sourced from PubChem (CID 158388388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).