[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate

C21H28N2O5 — CID 135315135

IUPAC[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(NC(C(=O)OC(=O)[C@@H]1CCCN1)C1CCCCC1)OCc1ccccc1
InChIInChI=1S/C21H28N2O5/c24-19(17-12-7-13-22-17)28-20(25)18(16-10-5-2-6-11-16)23-21(26)27-14-15-8-3-1-4-9-15/h1,3-4,8-9,16-18,22H,2,5-7,10-14H2,(H,23,26)/t17-,18?/m0/s1
InChIKeyFIBPGIDAYUXATD-ZENAZSQFSA-N
MW388.46 g/mol
LogP2.68
Rot. Bonds6

About [2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate

[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate (PubChem CID 135315135) has the molecular formula C21H28N2O5 and a molecular weight of 388.46 g/mol. Its IUPAC name is [2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
PubChem CID135315135
Molecular FormulaC21H28N2O5
Molecular Weight388.46 g/mol
Exact Mass388.20
IUPAC Name[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
SMILESO=C(NC(C(=O)OC(=O)[C@@H]1CCCN1)C1CCCCC1)OCc1ccccc1
InChIInChI=1S/C21H28N2O5/c24-19(17-12-7-13-22-17)28-20(25)18(16-10-5-2-6-11-16)23-21(26)27-14-15-8-3-1-4-9-15/h1,3-4,8-9,16-18,22H,2,5-7,10-14H2,(H,23,26)/t17-,18?/m0/s1
InChIKeyFIBPGIDAYUXATD-ZENAZSQFSA-N
XLogP2.68
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
benzyl N-[2-hydroxy-4-methyl-1-oxo-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 154362840
[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate
CID 88676033
(2,5-dioxopyrrolidin-1-yl) (2R)-2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 154815014
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
tert-butyl (4S)-4-cycloheptyl-3-oxo-4-(phenylmethoxycarbonylamino)butanoate
CID 170598552
(4-nitrophenyl) 2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetate
CID 18954401
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
(4-amino-2-benzyl-4-oxobutanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797267
(5-amino-2-benzyl-5-oxopentanoyl) (2S)-pyrrolidine-2-carboxylate
CID 88797204
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
benzyl N-(1-piperidin-2-ylethyl)carbamate
CID 84710780

Frequently Asked Questions

What is the IUPAC name of [2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of [2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate (CID 135315135) is [2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for [2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate is O=C(NC(C(=O)OC(=O)[C@@H]1CCCN1)C1CCCCC1)OCc1ccccc1.
What is the InChIKey of [2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate?
The InChIKey is FIBPGIDAYUXATD-ZENAZSQFSA-N. The full InChI is InChI=1S/C21H28N2O5/c24-19(17-12-7-13-22-17)28-20(25)18(16-10-5-2-6-11-16)23-21(26)27-14-15-8-3-1-4-9-15/h1,3-4,8-9,16-18,22H,2,5-7,10-14H2,(H,23,26)/t17-,18?/m0/s1.
What are the key properties of [2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate?
[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate has a molecular weight of 388.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 135315135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).