2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid

C21H29NO6 — CID 11959210

IUPAC2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid
SMILESCC(C)C(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)c1ccccc1
InChIInChI=1S/C21H29NO6/c1-15(2)19(27-18(25)16-9-5-3-6-10-16)28-20(26)22-14-21(13-17(23)24)11-7-4-8-12-21/h3,5-6,9-10,15,19H,4,7-8,11-14H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyGVTXZSWFBLRCBE-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.98
Rot. Bonds8

About 2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid

2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid (PubChem CID 11959210) has the molecular formula C21H29NO6 and a molecular weight of 391.46 g/mol. Its IUPAC name is 2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid
PubChem CID11959210
Molecular FormulaC21H29NO6
Molecular Weight391.46 g/mol
Exact Mass391.20
IUPAC Name2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid
SMILESCC(C)C(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)c1ccccc1
InChIInChI=1S/C21H29NO6/c1-15(2)19(27-18(25)16-9-5-3-6-10-16)28-20(26)22-14-21(13-17(23)24)11-7-4-8-12-21/h3,5-6,9-10,15,19H,4,7-8,11-14H2,1-2H3,(H,22,26)(H,23,24)
InChIKeyGVTXZSWFBLRCBE-UHFFFAOYSA-N
XLogP3.98
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

acetic acid;[2-methyl-1-[(1-methylcyclohexyl)methylcarbamoyloxy]propyl] benzoate
CID 66584300
2-[1-[[1-(2-oxo-2-phenylacetyl)oxyethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 10271751
2-[1-[[(2-benzoyloxy-2-phenylethoxy)carbonylamino]methyl]cyclohexyl]acetic acid
CID 22340972
2-[1-[[[1-(2-amino-2-methylpropanoyl)oxy-2-methylpropoxy]carbonylamino]methyl]cyclohexyl]acetic acid
CID 11959209
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907
(2R)-2-[(1-benzoyloxy-2-methylpropoxy)carbonylamino]-3-hydroxypropanoic acid
CID 24798225
2-[1-[[(1-methylcyclopentyl)carbamoylamino]methyl]cyclohexyl]acetic acid
CID 64686653
2-[1-[[(3-amino-2-phenylpropanoyl)amino]methyl]cyclobutyl]acetic acid
CID 81164548
2-[1-[[(2-amino-3-phenylpropanoyl)amino]methyl]cyclohexyl]acetic acid
CID 11507997
2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 10132201
acetic acid;[1-[carbonofluoridoyl-[(1-methylcyclohexyl)methyl]carbamoyl]oxy-2-methylpropyl] benzoate
CID 87814124
2-[1-[(2-methoxypropanoylamino)methyl]cyclohexyl]acetic acid
CID 113354338

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid (CID 11959210) is 2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid is CC(C)C(OC(=O)NCC1(CC(=O)O)CCCCC1)OC(=O)c1ccccc1.
What is the InChIKey of 2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid?
The InChIKey is GVTXZSWFBLRCBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO6/c1-15(2)19(27-18(25)16-9-5-3-6-10-16)28-20(26)22-14-21(13-17(23)24)11-7-4-8-12-21/h3,5-6,9-10,15,19H,4,7-8,11-14H2,1-2H3,(H,22,26)(H,23,24).
What are the key properties of 2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid?
2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid has a molecular weight of 391.46 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(1-benzoyloxy-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 11959210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).