methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate

C19H26N2O5 — CID 54322299

IUPACmethyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C19H26N2O5/c1-13(2)12-26-19(24)20-16(14-8-5-4-6-9-14)17(22)21-11-7-10-15(21)18(23)25-3/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,20,24)/t15-,16+/m0/s1
InChIKeySSMIPAVCMDVJPA-JKSUJKDBSA-N
MW362.43 g/mol
LogP2.27
Rot. Bonds6

About methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate (PubChem CID 54322299) has the molecular formula C19H26N2O5 and a molecular weight of 362.43 g/mol. Its IUPAC name is methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
PubChem CID54322299
Molecular FormulaC19H26N2O5
Molecular Weight362.43 g/mol
Exact Mass362.18
IUPAC Namemethyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCC(C)C)c1ccccc1
InChIInChI=1S/C19H26N2O5/c1-13(2)12-26-19(24)20-16(14-8-5-4-6-9-14)17(22)21-11-7-10-15(21)18(23)25-3/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,20,24)/t15-,16+/m0/s1
InChIKeySSMIPAVCMDVJPA-JKSUJKDBSA-N
XLogP2.27
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[(1R)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 71164933
(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 126679483
methyl N-[(1S)-2-oxo-1-phenyl-2-[(2S)-2-(propan-2-ylcarbamoyl)pyrrolidin-1-yl]ethyl]carbamate
CID 59616659
methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
methyl (2S)-1-[(2R)-2-amino-3,3-diphenylpropanoyl]pyrrolidine-2-carboxylate
CID 139928671
butyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 70812971
methyl (2S)-1-[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylate
CID 154984761
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
methyl (2S)-1-[(2S)-3-phenyl-2-(prop-2-enoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 15484642
ethyl (2R)-1-[[(1R)-1-phenylethyl]carbamoyl]pyrrolidine-2-carboxylate
CID 168891072
N-[(1R)-2-[(2R)-2-methylpyrrolidin-1-yl]-2-oxo-1-phenylethyl]propanamide
CID 134270184
(2R)-1-[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 86308236

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate (CID 54322299) is methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H](NC(=O)OCC(C)C)c1ccccc1.
What is the InChIKey of methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate?
The InChIKey is SSMIPAVCMDVJPA-JKSUJKDBSA-N. The full InChI is InChI=1S/C19H26N2O5/c1-13(2)12-26-19(24)20-16(14-8-5-4-6-9-14)17(22)21-11-7-10-15(21)18(23)25-3/h4-6,8-9,13,15-16H,7,10-12H2,1-3H3,(H,20,24)/t15-,16+/m0/s1.
What are the key properties of methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate has a molecular weight of 362.43 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(2R)-2-(2-methylpropoxycarbonylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 54322299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).