trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid

C12H19NO3 — CID 18436993

IUPACtrans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1CCC(NC(=O)[C@@H]2C[C@H]2C(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-7-2-4-8(5-3-7)13-11(14)9-6-10(9)12(15)16/h7-10H,2-6H2,1H3,(H,13,14)(H,15,16)/t7?,8?,9-,10-/m1/s1
InChIKeyOBRULTVXQYYXCK-YDYPAMBWSA-N
MW225.29 g/mol
LogP1.40
Rot. Bonds3

About trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid

trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 18436993) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID18436993
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametrans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid
SMILESCC1CCC(NC(=O)[C@@H]2C[C@H]2C(=O)O)CC1
InChIInChI=1S/C12H19NO3/c1-7-2-4-8(5-3-7)13-11(14)9-6-10(9)12(15)16/h7-10H,2-6H2,1H3,(H,13,14)(H,15,16)/t7?,8?,9-,10-/m1/s1
InChIKeyOBRULTVXQYYXCK-YDYPAMBWSA-N
XLogP1.40
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid (CID 18436993) is trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid is CC1CCC(NC(=O)[C@@H]2C[C@H]2C(=O)O)CC1.
What is the InChIKey of trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is OBRULTVXQYYXCK-YDYPAMBWSA-N. The full InChI is InChI=1S/C12H19NO3/c1-7-2-4-8(5-3-7)13-11(14)9-6-10(9)12(15)16/h7-10H,2-6H2,1H3,(H,13,14)(H,15,16)/t7?,8?,9-,10-/m1/s1.
What are the key properties of trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.40, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-2-[(4-methylcyclohexyl)carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 18436993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).