(2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

C19H25NO5 — CID 10497847

IUPAC(2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESC=C(c1cccc(OCCCC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C19H25NO5/c1-3-4-8-25-14-7-5-6-13(9-14)12(2)16-11-20-18(19(23)24)15(16)10-17(21)22/h5-7,9,15-16,18,20H,2-4,8,10-11H2,1H3,(H,21,22)(H,23,24)/t15-,16+,18-/m0/s1
InChIKeyCYPZJEWCPNTBLO-JZXOWHBKSA-N
MW347.41 g/mol
LogP2.64
Rot. Bonds9

About (2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid

(2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (PubChem CID 10497847) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
PubChem CID10497847
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid
SMILESC=C(c1cccc(OCCCC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O
InChIInChI=1S/C19H25NO5/c1-3-4-8-25-14-7-5-6-13(9-14)12(2)16-11-20-18(19(23)24)15(16)10-17(21)22/h5-7,9,15-16,18,20H,2-4,8,10-11H2,1H3,(H,21,22)(H,23,24)/t15-,16+,18-/m0/s1
InChIKeyCYPZJEWCPNTBLO-JZXOWHBKSA-N
XLogP2.64
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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3-[4-(butylamino)butoxy]benzoic acid
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(2S)-2-(3-butoxyphenyl)aziridine
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3-tetradecoxybenzoate
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N-[1-(3-butoxyphenyl)tetradecylidene]hydroxylamine
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CID 114975149

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid (CID 10497847) is (2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is C=C(c1cccc(OCCCC)c1)[C@H]1CN[C@H](C(=O)O)[C@H]1CC(=O)O.
What is the InChIKey of (2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
The InChIKey is CYPZJEWCPNTBLO-JZXOWHBKSA-N. The full InChI is InChI=1S/C19H25NO5/c1-3-4-8-25-14-7-5-6-13(9-14)12(2)16-11-20-18(19(23)24)15(16)10-17(21)22/h5-7,9,15-16,18,20H,2-4,8,10-11H2,1H3,(H,21,22)(H,23,24)/t15-,16+,18-/m0/s1.
What are the key properties of (2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid?
(2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-4-[1-(3-butoxyphenyl)ethenyl]-3-(carboxymethyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10497847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).