cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid

C13H21NO3 — CID 93377490

IUPACcis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)C1CC1
InChIInChI=1S/C13H21NO3/c1-8(2)5-6-14(9-3-4-9)12(15)10-7-11(10)13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyWCSZTISQNTYGMK-MNOVXSKESA-N
MW239.31 g/mol
LogP1.74
Rot. Bonds6

About cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 93377490) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID93377490
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namecis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC(C)CCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)C1CC1
InChIInChI=1S/C13H21NO3/c1-8(2)5-6-14(9-3-4-9)12(15)10-7-11(10)13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyWCSZTISQNTYGMK-MNOVXSKESA-N
XLogP1.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S,6R)-6-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962165
N-cyclopropyl-4-methyl-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 55230734
4-[cyclopropyl(3-methylbutyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 78951224
(2S,4S)-N-cyclopropyl-2-methyl-N-(3-methylbutyl)piperidine-4-carboxamide;hydrochloride
CID 120623080
2-[2-methylpropyl(propan-2-yl)carbamoyl]cyclopropane-1-carboxylic acid
CID 60948640
cis-(1S,2R)-2-[ethyl(2-methylpropyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93344004
cis-(1S,2R)-2-[cyclopropyl(methyl)carbamoyl]cyclopropane-1-carboxylic acid
CID 93311623
2-bromo-N-cyclopropyl-N-(3-methylbutyl)acetamide
CID 63679316
2-[carboxymethyl-[cyclopropyl(3-methylbutyl)carbamoyl]amino]acetic acid
CID 78947635
2-[cyclopropyl(3-methylbutyl)amino]-4-ethylcyclohexane-1-carboxylic acid
CID 78924057
2-[cyclopropyl(2,2-difluoroethyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 120976020
5-[cyclopentyl(3-methylbutyl)carbamoyl]oxolane-2-carboxylic acid
CID 102688711

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 93377490) is cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid is CC(C)CCN(C(=O)[C@@H]1C[C@@H]1C(=O)O)C1CC1.
What is the InChIKey of cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is WCSZTISQNTYGMK-MNOVXSKESA-N. The full InChI is InChI=1S/C13H21NO3/c1-8(2)5-6-14(9-3-4-9)12(15)10-7-11(10)13(16)17/h8-11H,3-7H2,1-2H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 239.31 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[cyclopropyl(3-methylbutyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 93377490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).