1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid

C16H21NO4 — CID 140640776

IUPAC1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(N2CCCC2C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)11-6-8-12(9-7-11)17-10-4-5-13(17)14(18)19/h6-9,13H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyDEGYBCDGVJWISV-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.70
Rot. Bonds3

About 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid

1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid (PubChem CID 140640776) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid
PubChem CID140640776
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)c1ccc(N2CCCC2C(=O)O)cc1
InChIInChI=1S/C16H21NO4/c1-16(2,3)21-15(20)11-6-8-12(9-7-11)17-10-4-5-13(17)14(18)19/h6-9,13H,4-5,10H2,1-3H3,(H,18,19)
InChIKeyDEGYBCDGVJWISV-UHFFFAOYSA-N
XLogP2.70
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-(4-methylphenyl)pyrrolidine-2-carboxylic acid
CID 131562941
(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
tert-butyl 4-(4-hydroxypiperidin-1-yl)benzoate;ethane
CID 156645380
tert-butyl 4-(4-aminopiperidin-1-yl)benzoate
CID 22557720
1-[4-(trifluoromethylsulfonyl)phenyl]pyrrolidine-2-carboxylic acid
CID 43455233
tert-butyl 4-[(2S,3R)-2-benzyl-3-methylpyrrolidin-1-yl]benzoate
CID 68604307
tert-butyl 4-(2-amino-4-methylpiperazin-1-yl)benzoate
CID 175124591
(2S)-1-(4-chlorophenyl)piperidine-2-carboxylic acid
CID 58564077
1-[4-(2-methylphenyl)phenyl]pyrrolidine-2-carboxylic acid
CID 142847935
1-[4-(1-carboxycyclobutyl)phenyl]pyrrolidine-2-carboxylic acid
CID 82537977
(2S)-1-(3-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 66924554
(2S)-1-(4-tridecylphenyl)pyrrolidine-2-carboxylic acid
CID 101007794

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid (CID 140640776) is 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)c1ccc(N2CCCC2C(=O)O)cc1.
What is the InChIKey of 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DEGYBCDGVJWISV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-16(2,3)21-15(20)11-6-8-12(9-7-11)17-10-4-5-13(17)14(18)19/h6-9,13H,4-5,10H2,1-3H3,(H,18,19).
What are the key properties of 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid?
1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 140640776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).