1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid

C21H28N2O5 — CID 141434196

IUPAC1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid
SMILESCC1(C)[C@@H](NC(=O)OCc2ccccc2)C[C@H]1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H28N2O5/c1-21(2)16(18(24)23-10-8-15(9-11-23)19(25)26)12-17(21)22-20(27)28-13-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3,(H,22,27)(H,25,26)/t16-,17-/m0/s1
InChIKeyPQQBISPWAQHFPY-IRXDYDNUSA-N
MW388.46 g/mol
LogP2.65
Rot. Bonds5

About 1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid

1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid (PubChem CID 141434196) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is 1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid
PubChem CID141434196
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid
SMILESCC1(C)[C@@H](NC(=O)OCc2ccccc2)C[C@H]1C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C21H28N2O5/c1-21(2)16(18(24)23-10-8-15(9-11-23)19(25)26)12-17(21)22-20(27)28-13-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3,(H,22,27)(H,25,26)/t16-,17-/m0/s1
InChIKeyPQQBISPWAQHFPY-IRXDYDNUSA-N
XLogP2.65
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

trans-tert-butyl (1S,3R)-3-[[(1R,3S)-3-[[(1S,3R)-3-[[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-2,2-dimethylcyclobutanecarbonyl]amino]-2,2-dimethylcyclobutane-1-carboxylate
CID 71747950
4-(4-phenylmethoxypiperidine-1-carbonyl)cyclohexane-1-carboxylic acid
CID 120672848
(1S,2R,4R)-4-hydroxy-1-methyl-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylic acid
CID 118663296
benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155622775
benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155190220
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl N-(1-carbamoylpyrrolidin-3-yl)carbamate
CID 130774692
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
(3S,4R)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 91439797
1-[2-[methyl(phenylmethoxycarbonyl)amino]acetyl]piperidine-4-carboxylic acid
CID 156620036
(3S,4S)-4-(phenylmethoxycarbonylamino)piperidine-1,3-dicarboxylic acid
CID 145450382

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid (CID 141434196) is 1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid is CC1(C)[C@@H](NC(=O)OCc2ccccc2)C[C@H]1C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid?
The InChIKey is PQQBISPWAQHFPY-IRXDYDNUSA-N. The full InChI is InChI=1S/C21H28N2O5/c1-21(2)16(18(24)23-10-8-15(9-11-23)19(25)26)12-17(21)22-20(27)28-13-14-6-4-3-5-7-14/h3-7,15-17H,8-13H2,1-2H3,(H,22,27)(H,25,26)/t16-,17-/m0/s1.
What are the key properties of 1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid?
1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid has a molecular weight of 388.46 g/mol, XLogP of 2.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,3S)-2,2-dimethyl-3-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 141434196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).