4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

C16H20ClNO4 — CID 118988339

IUPAC4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NC[C@H]1CC[C@@H](C(=O)O)CC1)OCc1ccccc1Cl
InChIInChI=1S/C16H20ClNO4/c17-14-4-2-1-3-13(14)10-22-16(21)18-9-11-5-7-12(8-6-11)15(19)20/h1-4,11-12H,5-10H2,(H,18,21)(H,19,20)/t11-,12+
InChIKeyQQCVEOBSORPHSZ-TXEJJXNPSA-N
MW325.79 g/mol
LogP3.46
Rot. Bonds5

About 4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid

4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 118988339) has the molecular formula C16H20ClNO4 and a molecular weight of 325.79 g/mol. Its IUPAC name is 4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID118988339
Molecular FormulaC16H20ClNO4
Molecular Weight325.79 g/mol
Exact Mass325.11
IUPAC Name4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NC[C@H]1CC[C@@H](C(=O)O)CC1)OCc1ccccc1Cl
InChIInChI=1S/C16H20ClNO4/c17-14-4-2-1-3-13(14)10-22-16(21)18-9-11-5-7-12(8-6-11)15(19)20/h1-4,11-12H,5-10H2,(H,18,21)(H,19,20)/t11-,12+
InChIKeyQQCVEOBSORPHSZ-TXEJJXNPSA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.79
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid (CID 118988339) is 4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid is O=C(NC[C@H]1CC[C@@H](C(=O)O)CC1)OCc1ccccc1Cl.
What is the InChIKey of 4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is QQCVEOBSORPHSZ-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H20ClNO4/c17-14-4-2-1-3-13(14)10-22-16(21)18-9-11-5-7-12(8-6-11)15(19)20/h1-4,11-12H,5-10H2,(H,18,21)(H,19,20)/t11-,12+.
What are the key properties of 4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid?
4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 325.79 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chlorophenyl)methoxycarbonylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 118988339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).