ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate

C13H18N2O4 — CID 66918484

IUPACethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](O)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C13H18N2O4/c1-2-19-12(18)10-6-8(16)5-9(10)11(17)15-13(7-14)3-4-13/h8-10,16H,2-6H2,1H3,(H,15,17)/t8-,9+,10+/m0/s1
InChIKeyXXZYPQQCGPSHJM-IVZWLZJFSA-N
MW266.30 g/mol
LogP0.11
Rot. Bonds4

About ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate

ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate (PubChem CID 66918484) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
PubChem CID66918484
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Nameethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@@H](O)C[C@H]1C(=O)NC1(C#N)CC1
InChIInChI=1S/C13H18N2O4/c1-2-19-12(18)10-6-8(16)5-9(10)11(17)15-13(7-14)3-4-13/h8-10,16H,2-6H2,1H3,(H,15,17)/t8-,9+,10+/m0/s1
InChIKeyXXZYPQQCGPSHJM-IVZWLZJFSA-N
XLogP0.11
TPSA99.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,4R)-2-ethoxycarbonyl-4-hydroxycyclopentane-1-carboxylic acid
CID 59619444
N-(1-cyano-4-ethylcyclohexyl)cyclooctanecarboxamide
CID 65018223
tert-butyl (1R,2R,4S)-2-[[(1R,2R)-1-ethoxycarbonyl-2-methylcyclopropyl]carbamoyl]-4-hydroxycyclopentane-1-carboxylate
CID 118011942
N-(1-cyano-4-ethylcyclohexyl)-2-methyloxolane-3-carboxamide
CID 79759562
ethyl 5-hydroxy-2-methylcyclohexane-1-carboxylate
CID 22614095
ethyl 2-(cyclohexylcarbamoyl)cyclopropane-1-carboxylate
CID 102105181
(2S,4R)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 152761772
N-(1-cyano-4-ethylcyclohexyl)acetamide
CID 61120751
ethyl 2-aminocyclopropane-1-carboxylate
CID 53488445
4-(benzenesulfonyl)-1-N-(1-cyanocyclopropyl)-2-N,2-N-diethylcyclopentane-1,2-dicarboxamide
CID 75299538
N-(1-cyanocyclohexyl)-2,2-dimethylcyclopentane-1-carboxamide
CID 104918975
trans-(1R,3R)-N-(1-cyanocyclopropyl)-3-formylcyclopentane-1-carboxamide
CID 89008391

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate?
The IUPAC name of ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate (CID 66918484) is ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate.
What is the SMILES notation for ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate?
The canonical SMILES for ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate is CCOC(=O)[C@@H]1C[C@@H](O)C[C@H]1C(=O)NC1(C#N)CC1.
What is the InChIKey of ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate?
The InChIKey is XXZYPQQCGPSHJM-IVZWLZJFSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-2-19-12(18)10-6-8(16)5-9(10)11(17)15-13(7-14)3-4-13/h8-10,16H,2-6H2,1H3,(H,15,17)/t8-,9+,10+/m0/s1.
What are the key properties of ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate?
ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate has a molecular weight of 266.30 g/mol, XLogP of 0.11, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,4S)-2-[(1-cyanocyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate is sourced from PubChem (CID 66918484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).