methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate

C14H22N2O4 — CID 11941855

IUPACmethyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](NC(=O)C2CCCC2)CCN1C(C)=O
InChIInChI=1S/C14H22N2O4/c1-9(17)16-8-7-11(12(16)14(19)20-2)15-13(18)10-5-3-4-6-10/h10-12H,3-8H2,1-2H3,(H,15,18)/t11-,12-/m0/s1
InChIKeyHQZFLUDDTUKUGM-RYUDHWBXSA-N
MW282.34 g/mol
LogP0.46
Rot. Bonds3

About methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate

methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate (PubChem CID 11941855) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate
PubChem CID11941855
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namemethyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H](NC(=O)C2CCCC2)CCN1C(C)=O
InChIInChI=1S/C14H22N2O4/c1-9(17)16-8-7-11(12(16)14(19)20-2)15-13(18)10-5-3-4-6-10/h10-12H,3-8H2,1-2H3,(H,15,18)/t11-,12-/m0/s1
InChIKeyHQZFLUDDTUKUGM-RYUDHWBXSA-N
XLogP0.46
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(1-acetamidocyclopentanecarbonyl)pyrrolidine-2-carboxylate
CID 251369
H-D-Pyr-D-Leu-D-Pro-OMe
CID 44377252
methyl (2S,4R)-4-amino-1-[(2S)-2-amino-4-methylpentanoyl]pyrrolidine-2-carboxylate
CID 44429305
l-Leucyl-l-proline methyl ester
CID 14302360
H-Leu(4-F)-Ala((S)-2-oxopyrrolidin-3-yl)-OMe
CID 162479301
methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
CID 175458129
Methyl 2-[(2-amino-4-fluoro-4-methylpentanoyl)amino]-3-(2-oxopyrrolidin-3-yl)propanoate
CID 175458130
Valyl-valyl-proline methyl ester
CID 14888128
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(acetamidomethyl)pyrrolidine-1,2-dicarboxylate
CID 134917889
methyl (2S,3S)-2-[[(2S)-1-[(2S,3S)-2,3-dimethylpentanoyl]pyrrolidine-2-carbonyl]amino]-3-methylpentanoate
CID 162414322
Methyl 1-acetyl-3-(tert-butylamino)pyrrolidine-2-carboxylate
CID 434499
(2S)-1-[2-[[(2S)-2-azaniumyl-4-methylpentanoyl]amino]acetyl]pyrrolidine-2-carboxylate
CID 11877118

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate (CID 11941855) is methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H](NC(=O)C2CCCC2)CCN1C(C)=O.
What is the InChIKey of methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is HQZFLUDDTUKUGM-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-9(17)16-8-7-11(12(16)14(19)20-2)15-13(18)10-5-3-4-6-10/h10-12H,3-8H2,1-2H3,(H,15,18)/t11-,12-/m0/s1.
What are the key properties of methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 282.34 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-1-acetyl-3-(cyclopentanecarbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11941855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).