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

C14H19NO3 — CID 46939493

IUPACbenzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C14H19NO3/c1-2-12-8-15(9-13(12)16)14(17)18-10-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyXWEVOJNCVKQTRG-QWHCGFSZSA-N
MW249.31 g/mol
LogP2.03
Rot. Bonds3

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

benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 46939493) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
PubChem CID46939493
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Namebenzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
SMILESCC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O
InChIInChI=1S/C14H19NO3/c1-2-12-8-15(9-13(12)16)14(17)18-10-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3/t12-,13+/m0/s1
InChIKeyXWEVOJNCVKQTRG-QWHCGFSZSA-N
XLogP2.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 3-ethyl-4-methylpyrrolidine-1-carboxylate
CID 70961150
benzyl (3S,4S)-3-(aminomethyl)-4-hydroxypyrrolidine-1-carboxylate
CID 91666693
(3S,4R)-4-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 89439878
CID 140847052
CID 140847052
benzyl (3R,4S)-3-hydroxy-4-(2-methylpropyl)pyrrolidine-1-carboxylate
CID 46939031
benzyl (3S,4S)-3-carbonochloridoyl-4-ethylpyrrolidine-1-carboxylate
CID 125483175
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
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,4R,5R)-3,4-dihydroxy-5-methoxypiperidine-1-carboxylate
CID 42638861

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate (CID 46939493) is benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate is CC[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1O.
What is the InChIKey of benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is XWEVOJNCVKQTRG-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-12-8-15(9-13(12)16)14(17)18-10-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate?
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 46939493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).