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

C16H22N2O3 — CID 70944686

IUPACbenzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](CNC2CC2)[C@H](O)C1
InChIInChI=1S/C16H22N2O3/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/t13-,15+/m0/s1
InChIKeyKUJIBLWEJFMQER-DZGCQCFKSA-N
MW290.36 g/mol
LogP1.37
Rot. Bonds5

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

benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 70944686) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID70944686
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namebenzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1C[C@H](CNC2CC2)[C@H](O)C1
InChIInChI=1S/C16H22N2O3/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/t13-,15+/m0/s1
InChIKeyKUJIBLWEJFMQER-DZGCQCFKSA-N
XLogP1.37
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
CID 70944685
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
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
benzyl 4-benzyl-3-hydroxypiperidine-1-carboxylate
CID 142093012

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate (CID 70944686) is benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate is 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?
The InChIKey is KUJIBLWEJFMQER-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H22N2O3/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/t13-,15+/m0/s1.
What are the key properties of benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate?
benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.37, 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 is sourced from PubChem (CID 70944686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).