2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid

C16H27NO6 — CID 91438858

IUPAC2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCC(=O)OCCCCOC(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C16H27NO6/c1-13(18)22-9-5-6-10-23-15(21)17-12-16(11-14(19)20)7-3-2-4-8-16/h2-12H2,1H3,(H,17,21)(H,19,20)
InChIKeyOSFIAIRDXXEIFH-UHFFFAOYSA-N
MW329.39 g/mol
LogP2.48
Rot. Bonds9

About 2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid

2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid (PubChem CID 91438858) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is 2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
PubChem CID91438858
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
SMILESCC(=O)OCCCCOC(=O)NCC1(CC(=O)O)CCCCC1
InChIInChI=1S/C16H27NO6/c1-13(18)22-9-5-6-10-23-15(21)17-12-16(11-14(19)20)7-3-2-4-8-16/h2-12H2,1H3,(H,17,21)(H,19,20)
InChIKeyOSFIAIRDXXEIFH-UHFFFAOYSA-N
XLogP2.48
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(4-butanoyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 91170638
2-[2-[[1-(2-amino-2-oxoethyl)cyclohexyl]methylcarbamoyloxy]ethyldisulfanyl]ethyl acetate
CID 11689715
2-[1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclobutyl]acetic acid
CID 81165533
2-[1-[[[(2R)-4-methyl-3-oxopentan-2-yl]oxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 66863907
2-[1-[(1-acetyloxypropan-2-yloxymethylamino)methyl]cyclohexyl]acetic acid
CID 91416361
2-[1-[[2-[2-(4-oxo-5-propyloctanoyl)oxyethyldisulfanyl]ethoxycarbonylamino]methyl]cyclohexyl]acetic acid
CID 58607975
2-[1-[(2-methoxypropanoylamino)methyl]cyclohexyl]acetic acid
CID 113354338
2-[1-[(1-pentanoyloxyethoxycarbonylamino)methyl]cyclohexyl]acetic acid
CID 10132201
2-[1-[(3-methylsulfanylpropylcarbamoylamino)methyl]cyclohexyl]acetic acid
CID 63959204
2-[1-[[(2-sulfanylacetyl)amino]methyl]cyclohexyl]acetic acid
CID 90392290
methyl N-[[1-[(methoxycarbonylamino)methyl]cyclohexyl]methyl]carbamate
CID 19883848
2-[1-[[(1-methylcyclopentyl)carbamoylamino]methyl]cyclohexyl]acetic acid
CID 64686653

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid (CID 91438858) is 2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid is CC(=O)OCCCCOC(=O)NCC1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid?
The InChIKey is OSFIAIRDXXEIFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO6/c1-13(18)22-9-5-6-10-23-15(21)17-12-16(11-14(19)20)7-3-2-4-8-16/h2-12H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid?
2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid has a molecular weight of 329.39 g/mol, XLogP of 2.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-acetyloxybutoxycarbonylamino)methyl]cyclohexyl]acetic acid is sourced from PubChem (CID 91438858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).