benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride

C16H23ClN2O3 — CID 70944685

IUPACbenzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1C[C@H](CNC2CC2)[C@H](O)C1
InChIInChI=1S/C16H22N2O3.ClH/c19-15-10-18(9-13(15)8-17-14-6-7-14)16(20)21-11-12-4-2-1-3-5-12;/h1-5,13-15,17,19H,6-11H2;1H/t13-,15+;/m0./s1
InChIKeyNILMDNTVOFOVFA-NQQJLSKUSA-N
MW326.82 g/mol
LogP1.79
Rot. Bonds5

About benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride

benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride (PubChem CID 70944685) has the molecular formula C16H23ClN2O3 and a molecular weight of 326.82 g/mol. Its IUPAC name is benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
PubChem CID70944685
Molecular FormulaC16H23ClN2O3
Molecular Weight326.82 g/mol
Exact Mass326.14
IUPAC Namebenzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
SMILESCl.O=C(OCc1ccccc1)N1C[C@H](CNC2CC2)[C@H](O)C1
InChIInChI=1S/C16H22N2O3.ClH/c19-15-10-18(9-13(15)8-17-14-6-7-14)16(20)21-11-12-4-2-1-3-5-12;/h1-5,13-15,17,19H,6-11H2;1H/t13-,15+;/m0./s1
InChIKeyNILMDNTVOFOVFA-NQQJLSKUSA-N
XLogP1.79
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.82
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;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 (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 70944686
benzyl (3R,4R)-3-[(cyclopropylamino)methyl]-4-fluoropyrrolidine-1-carboxylate;hydrochloride
CID 140599383
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
(3S,4R)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylic acid;hydrochloride
CID 68538859
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl (3S)-3-(cyclopropylmethylamino)pyrrolidine-1-carboxylate
CID 168979000
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl 4-(benzylamino)piperidine-1-carboxylate
CID 44828828
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride?
The IUPAC name of benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride (CID 70944685) is benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride?
The canonical SMILES for benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride is Cl.O=C(OCc1ccccc1)N1C[C@H](CNC2CC2)[C@H](O)C1.
What is the InChIKey of benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride?
The InChIKey is NILMDNTVOFOVFA-NQQJLSKUSA-N. The full InChI is InChI=1S/C16H22N2O3.ClH/c19-15-10-18(9-13(15)8-17-14-6-7-14)16(20)21-11-12-4-2-1-3-5-12;/h1-5,13-15,17,19H,6-11H2;1H/t13-,15+;/m0./s1.
What are the key properties of benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride?
benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride has a molecular weight of 326.82 g/mol, XLogP of 1.79, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride is sourced from PubChem (CID 70944685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).