(2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C23H23NO4 — CID 70550908

IUPAC(2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(C2=CCCc3ccccc32)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H23NO4/c25-22(26)21-13-18(20-12-6-10-17-9-4-5-11-19(17)20)14-24(21)23(27)28-15-16-7-2-1-3-8-16/h1-5,7-9,11-12,18,21H,6,10,13-15H2,(H,25,26)/t18?,21-/m0/s1
InChIKeyCIDDHVIANWJFIJ-ZYZRXSCRSA-N
MW377.44 g/mol
LogP4.13
Rot. Bonds4

About (2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 70550908) has the molecular formula C23H23NO4 and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID70550908
Molecular FormulaC23H23NO4
Molecular Weight377.44 g/mol
Exact Mass377.16
IUPAC Name(2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(C2=CCCc3ccccc32)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C23H23NO4/c25-22(26)21-13-18(20-12-6-10-17-9-4-5-11-19(17)20)14-24(21)23(27)28-15-16-7-2-1-3-8-16/h1-5,7-9,11-12,18,21H,6,10,13-15H2,(H,25,26)/t18?,21-/m0/s1
InChIKeyCIDDHVIANWJFIJ-ZYZRXSCRSA-N
XLogP4.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70549964
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975
(2S)-4-(furan-3-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70551253
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 70469193
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
(2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid
CID 70551656
(2R,5S)-5-fluoro-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178194232
2-phenylmethoxycarbonyl-2-aza-5-silaspiro[4.4]nonane-3-carboxylic acid
CID 165453930

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 70550908) is (2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(C2=CCCc3ccccc32)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is CIDDHVIANWJFIJ-ZYZRXSCRSA-N. The full InChI is InChI=1S/C23H23NO4/c25-22(26)21-13-18(20-12-6-10-17-9-4-5-11-19(17)20)14-24(21)23(27)28-15-16-7-2-1-3-8-16/h1-5,7-9,11-12,18,21H,6,10,13-15H2,(H,25,26)/t18?,21-/m0/s1.
What are the key properties of (2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 377.44 g/mol, XLogP of 4.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70550908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).