benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate

C13H18N2O3 — CID 91666693

IUPACbenzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESNC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C13H18N2O3/c14-6-11-7-15(8-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9,14H2/t11-,12+/m0/s1
InChIKeyBAVIXXLKZKLSDS-NWDGAFQWSA-N
MW250.30 g/mol
LogP0.57
Rot. Bonds3

About benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate

benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 91666693) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
PubChem CID91666693
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Namebenzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
SMILESNC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C13H18N2O3/c14-6-11-7-15(8-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9,14H2/t11-,12+/m0/s1
InChIKeyBAVIXXLKZKLSDS-NWDGAFQWSA-N
XLogP0.57
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate
CID 70944686
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl (3S,4S)-3-[(cyclopropylamino)methyl]-4-hydroxypyrrolidine-1-carboxylate;hydrochloride
CID 70944685
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (3S,4R)-3-formyl-4-hydroxypyrrolidine-1-carboxylate
CID 89090444
benzyl (3S,4R)-3-ethenyl-4-hydroxypyrrolidine-1-carboxylate
CID 58473027

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate (CID 91666693) is benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate is NC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.
What is the InChIKey of benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is BAVIXXLKZKLSDS-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H18N2O3/c14-6-11-7-15(8-12(11)16)13(17)18-9-10-4-2-1-3-5-10/h1-5,11-12,16H,6-9,14H2/t11-,12+/m0/s1.
What are the key properties of benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate?
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 91666693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).