methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

C22H30N2O5 — CID 154984761

IUPACmethyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C22H30N2O5/c1-28-21(26)18-13-8-14-24(18)20(25)19(17-11-6-3-7-12-17)23-22(27)29-15-16-9-4-2-5-10-16/h2,4-5,9-10,17-19H,3,6-8,11-15H2,1H3,(H,23,27)/t18-,19?/m0/s1
InChIKeyZWEUDYLNMXFFAQ-OYKVQYDMSA-N
MW402.49 g/mol
LogP3.03
Rot. Bonds6

About methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (PubChem CID 154984761) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
PubChem CID154984761
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Namemethyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OCc1ccccc1)C1CCCCC1
InChIInChI=1S/C22H30N2O5/c1-28-21(26)18-13-8-14-24(18)20(25)19(17-11-6-3-7-12-17)23-22(27)29-15-16-9-4-2-5-10-16/h2,4-5,9-10,17-19H,3,6-8,11-15H2,1H3,(H,23,27)/t18-,19?/m0/s1
InChIKeyZWEUDYLNMXFFAQ-OYKVQYDMSA-N
XLogP3.03
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
benzyl (2R)-1-[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 155936774
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236
benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
(2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 6992428
(3S)-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 102601946
benzyl (2R)-1-[3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]pyrrolidine-2-carboxylate
CID 67565053
methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 15484642
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
1-[2-cyclohexyl-2-(ethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 22665766
(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 126679483

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate (CID 154984761) is methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)C(NC(=O)OCc1ccccc1)C1CCCCC1.
What is the InChIKey of methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
The InChIKey is ZWEUDYLNMXFFAQ-OYKVQYDMSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-28-21(26)18-13-8-14-24(18)20(25)19(17-11-6-3-7-12-17)23-22(27)29-15-16-9-4-2-5-10-16/h2,4-5,9-10,17-19H,3,6-8,11-15H2,1H3,(H,23,27)/t18-,19?/m0/s1.
What are the key properties of methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 154984761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).