(2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

C20H23NO4 — CID 70549964

IUPAC(2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC1C=CC(C2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)=CC1
InChIInChI=1S/C20H23NO4/c1-14-7-9-16(10-8-14)17-11-18(19(22)23)21(12-17)20(24)25-13-15-5-3-2-4-6-15/h2-7,9-10,14,17-18H,8,11-13H2,1H3,(H,22,23)/t14?,17?,18-/m0/s1
InChIKeyZYNNNZSNEIQISW-UYJHFMRCSA-N
MW341.41 g/mol
LogP3.62
Rot. Bonds4

About (2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid

(2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (PubChem CID 70549964) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is (2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
PubChem CID70549964
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name(2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
SMILESCC1C=CC(C2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)=CC1
InChIInChI=1S/C20H23NO4/c1-14-7-9-16(10-8-14)17-11-18(19(22)23)21(12-17)20(24)25-13-15-5-3-2-4-6-15/h2-7,9-10,14,17-18H,8,11-13H2,1H3,(H,22,23)/t14?,17?,18-/m0/s1
InChIKeyZYNNNZSNEIQISW-UYJHFMRCSA-N
XLogP3.62
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-phenylmethoxycarbonyl-4-(4-phenylsulfanylcyclohexa-1,5-dien-1-yl)pyrrolidine-2-carboxylic acid
CID 70551656
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
(2S)-4-(3,4-dihydronaphthalen-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70550908
(2S)-4-(furan-3-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70551253
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
(2S,4S)-1-phenylmethoxycarbonyl-4-piperidin-1-ylpyrrolidine-2-carboxylic acid
CID 70469193
(2R,4S,6R)-4,6-dimethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 178202280
(2S,4R,5R)-2,5-dimethyl-1-phenylmethoxycarbonylpiperidine-4-carboxylic acid
CID 178194460
cyclohexanamine;4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 126475877
(2S)-4-(1,3-dioxoisoindol-2-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 70468975

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid (CID 70549964) is (2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is CC1C=CC(C2C[C@@H](C(=O)O)N(C(=O)OCc3ccccc3)C2)=CC1.
What is the InChIKey of (2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
The InChIKey is ZYNNNZSNEIQISW-UYJHFMRCSA-N. The full InChI is InChI=1S/C20H23NO4/c1-14-7-9-16(10-8-14)17-11-18(19(22)23)21(12-17)20(24)25-13-15-5-3-2-4-6-15/h2-7,9-10,14,17-18H,8,11-13H2,1H3,(H,22,23)/t14?,17?,18-/m0/s1.
What are the key properties of (2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid?
(2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(4-methylcyclohexa-1,5-dien-1-yl)-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70549964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).