methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate

C25H28N2O5 — CID 5461335

IUPACmethyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2O5/c1-31-24(29)21-13-8-14-27(21)23(28)20-15-19(20)22(18-11-6-3-7-12-18)26-25(30)32-16-17-9-4-2-5-10-17/h2-7,9-12,19-22H,8,13-16H2,1H3,(H,26,30)/t19-,20-,21-,22+/m0/s1
InChIKeyQIKOKVRSHHNPQV-MYGLTJDJSA-N
MW436.51 g/mol
LogP3.45
Rot. Bonds7

About methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate (PubChem CID 5461335) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate
PubChem CID5461335
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Namemethyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1
InChIInChI=1S/C25H28N2O5/c1-31-24(29)21-13-8-14-27(21)23(28)20-15-19(20)22(18-11-6-3-7-12-18)26-25(30)32-16-17-9-4-2-5-10-17/h2-7,9-12,19-22H,8,13-16H2,1H3,(H,26,30)/t19-,20-,21-,22+/m0/s1
InChIKeyQIKOKVRSHHNPQV-MYGLTJDJSA-N
XLogP3.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carboxylate
CID 175816508
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CID 154984761
methyl (2S)-1-[(2R)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 118687273
methyl (2S)-1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 12859190
benzyl (2S)-1-[2-(phenylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidine-2-carboxylate
CID 70078151
(2S)-1-[(2S)-2-phenyl-2-(phenylmethoxycarbonylamino)acetyl]pyrrolidine-2-carboxylic acid
CID 126679483
(2S)-1-[(2S)-1-[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 18611257
[(2R,3S)-4-methoxy-4-oxo-3-(phenylmethoxycarbonylamino)butan-2-yl] (2S)-1-acetylpyrrolidine-2-carboxylate
CID 118934174
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
1-O-benzyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane;2-methylprop-1-ene
CID 143105082
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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate (CID 5461335) is methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)[C@H]1C[C@@H]1[C@H](NC(=O)OCc1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate?
The InChIKey is QIKOKVRSHHNPQV-MYGLTJDJSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-31-24(29)21-13-8-14-27(21)23(28)20-15-19(20)22(18-11-6-3-7-12-18)26-25(30)32-16-17-9-4-2-5-10-17/h2-7,9-12,19-22H,8,13-16H2,1H3,(H,26,30)/t19-,20-,21-,22+/m0/s1.
What are the key properties of methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate has a molecular weight of 436.51 g/mol, XLogP of 3.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(1S,2S)-2-[(S)-phenyl(phenylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 5461335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).