ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate

C14H19NO3 — CID 23248557

IUPACethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-2-18-14(17)13-8-12(16)10-15(13)9-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3/t12-,13+/m1/s1
InChIKeyMZCRIMVOOXQIAJ-OLZOCXBDSA-N
MW249.31 g/mol
LogP1.18
Rot. Bonds4

About ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate

ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 23248557) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate
PubChem CID23248557
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Nameethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccccc1
InChIInChI=1S/C14H19NO3/c1-2-18-14(17)13-8-12(16)10-15(13)9-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3/t12-,13+/m1/s1
InChIKeyMZCRIMVOOXQIAJ-OLZOCXBDSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-Benzyl-L-proline
CID 728719
Methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
N-Benzyl-L-proline ethyl ester
CID 688177
Diethyl 1-benzylpyrrolidine-2,5-dicarboxylate
CID 286120
N-Benzyl-D-proline ethyl ester
CID 688176
tert-butyl 2-[(3R,5Z,8S,12R)-3-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
CID 44201641
tert-butyl 2-[(3S,5Z,8R,12R)-3-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
CID 44201607
tert-butyl 2-[(3S,5Z,8R,12S)-3-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
CID 44201642
tert-butyl 2-[(3R,5Z,8S,12S)-3-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
CID 44201747
tert-butyl 2-[(3R,5Z,8R,12S)-3-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
CID 44201757
tert-butyl 2-[(3S,5Z,8S,12R)-3-[2-[benzyl(2-hydroxyethyl)amino]-2-oxoethyl]-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-8-yl]acetate
CID 44201878
N-Benzyl-DL-proline
CID 562952

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate (CID 23248557) is ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@@H](O)CN1Cc1ccccc1.
What is the InChIKey of ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is MZCRIMVOOXQIAJ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H19NO3/c1-2-18-14(17)13-8-12(16)10-15(13)9-11-6-4-3-5-7-11/h3-7,12-13,16H,2,8-10H2,1H3/t12-,13+/m1/s1.
What are the key properties of ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate?
ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 249.31 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4R)-1-benzyl-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 23248557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).