cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid

C13H21NO5 — CID 114092193

IUPACcis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCCOC(=O)CCN(C)C(=O)[C@@H]1CCC[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO5/c1-3-19-11(15)7-8-14(2)12(16)9-5-4-6-10(9)13(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyBOUURNLGJTYKAD-ZJUUUORDSA-N
MW271.31 g/mol
LogP0.90
Rot. Bonds6

About cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid

cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114092193) has the molecular formula C13H21NO5 and a molecular weight of 271.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114092193
Molecular FormulaC13H21NO5
Molecular Weight271.31 g/mol
Exact Mass271.14
IUPAC Namecis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
SMILESCCOC(=O)CCN(C)C(=O)[C@@H]1CCC[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO5/c1-3-19-11(15)7-8-14(2)12(16)9-5-4-6-10(9)13(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-,10+/m1/s1
InChIKeyBOUURNLGJTYKAD-ZJUUUORDSA-N
XLogP0.90
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[cyclooctanecarbonyl(methyl)amino]propanoate
CID 65023078
2-[2-hydroxyethyl(methyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978359
ethyl 3-[bicyclo[4.1.0]heptane-7-carbonyl(methyl)amino]propanoate
CID 79209644
2-[2-ethoxyethyl(methyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 81059586
(2R,5S)-5-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]oxolane-2-carboxylic acid
CID 102945135
2-[(4-methoxy-4-oxobutyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 60949039
2-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103978420
2-[(2-ethoxy-2-oxoethyl)-(2-methoxyethyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978387
2-[methyl-[2-(methylamino)ethyl]carbamoyl]cyclopentane-1-carboxylic acid
CID 103978815
2-[(2-amino-2-oxoethyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid
CID 103977737
2-[methyl(3,3,3-trifluoropropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103978888
1-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782395

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid (CID 114092193) is cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid is CCOC(=O)CCN(C)C(=O)[C@@H]1CCC[C@@H]1C(=O)O.
What is the InChIKey of cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is BOUURNLGJTYKAD-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H21NO5/c1-3-19-11(15)7-8-14(2)12(16)9-5-4-6-10(9)13(17)18/h9-10H,3-8H2,1-2H3,(H,17,18)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 271.31 g/mol, XLogP of 0.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(3-ethoxy-3-oxopropyl)-methylcarbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114092193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).