(3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

C16H23NO4 — CID 163675067

IUPAC(3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@H](C2C=CC=CC2)C1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-7,11-13H,8-10H2,1-3H3,(H,18,19)/t11?,12-,13-/m0/s1
InChIKeyJFYFYMUDRMCCIS-SPOOISQMSA-N
MW293.36 g/mol
LogP2.69
Rot. Bonds2

About (3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid

(3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 163675067) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is (3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
PubChem CID163675067
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name(3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@H](C2C=CC=CC2)C1
InChIInChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-7,11-13H,8-10H2,1-3H3,(H,18,19)/t11?,12-,13-/m0/s1
InChIKeyJFYFYMUDRMCCIS-SPOOISQMSA-N
XLogP2.69
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid (CID 163675067) is (3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](C(=O)O)[C@H](C2C=CC=CC2)C1.
What is the InChIKey of (3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JFYFYMUDRMCCIS-SPOOISQMSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-9-12(13(10-17)14(18)19)11-7-5-4-6-8-11/h4-7,11-13H,8-10H2,1-3H3,(H,18,19)/t11?,12-,13-/m0/s1.
What are the key properties of (3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 293.36 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-cyclohexa-2,4-dien-1-yl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 163675067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).