(2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid

C14H17NO4 — CID 54201660

IUPAC(2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-19-14(18)12-8-7-11(13(16)17)15(12)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyPPRLCASKVDQSEK-NWDGAFQWSA-N
MW263.29 g/mol
LogP1.28
Rot. Bonds4

About (2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid

(2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 54201660) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is (2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID54201660
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name(2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCOC(=O)[C@H]1CC[C@@H](C(=O)O)N1Cc1ccccc1
InChIInChI=1S/C14H17NO4/c1-19-14(18)12-8-7-11(13(16)17)15(12)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t11-,12+/m0/s1
InChIKeyPPRLCASKVDQSEK-NWDGAFQWSA-N
XLogP1.28
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid (CID 54201660) is (2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid is COC(=O)[C@H]1CC[C@@H](C(=O)O)N1Cc1ccccc1.
What is the InChIKey of (2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is PPRLCASKVDQSEK-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H17NO4/c1-19-14(18)12-8-7-11(13(16)17)15(12)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9H2,1H3,(H,16,17)/t11-,12+/m0/s1.
What are the key properties of (2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid?
(2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 263.29 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-benzyl-5-methoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54201660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).