(1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate

C15H26ClNO4 — CID 174574455

IUPAC(1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate
SMILESCOC(=O)CC1(C(N)C(=O)OC(Cl)C(C)C)CCCCC1
InChIInChI=1S/C15H26ClNO4/c1-10(2)13(16)21-14(19)12(17)15(9-11(18)20-3)7-5-4-6-8-15/h10,12-13H,4-9,17H2,1-3H3
InChIKeyNHKNABSHDHUNNB-UHFFFAOYSA-N
MW319.83 g/mol
LogP2.59
Rot. Bonds6

About (1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate

(1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate (PubChem CID 174574455) has the molecular formula C15H26ClNO4 and a molecular weight of 319.83 g/mol. Its IUPAC name is (1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate.

Molecular Properties

Compound Name(1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate
PubChem CID174574455
Molecular FormulaC15H26ClNO4
Molecular Weight319.83 g/mol
Exact Mass319.16
IUPAC Name(1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate
SMILESCOC(=O)CC1(C(N)C(=O)OC(Cl)C(C)C)CCCCC1
InChIInChI=1S/C15H26ClNO4/c1-10(2)13(16)21-14(19)12(17)15(9-11(18)20-3)7-5-4-6-8-15/h10,12-13H,4-9,17H2,1-3H3
InChIKeyNHKNABSHDHUNNB-UHFFFAOYSA-N
XLogP2.59
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.83
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[2-(1-acetyloxy-2-methylpropoxy)-1-amino-2-oxoethyl]cyclohexyl]acetic acid
CID 69331188
trimethylsilyl 2-[1-[[(1-chloro-2-methylpropoxy)carbonylamino]methyl]cyclohexyl]acetate
CID 69331057
2-[1-[1-amino-2-[2-(2-methylpropanoyloxy)propan-2-yloxy]-2-oxoethyl]cyclohexyl]acetic acid
CID 68800596
methyl 2-(1-tert-butylperoxycyclohexyl)acetate
CID 101349207
methyl 2-amino-2-(1-methylcycloheptyl)acetate
CID 130949608
2-[1-(1-amino-2-oxopropyl)cyclohexyl]acetic acid
CID 70185847
methyl 2-amino-2-(1-fluorocyclohexyl)acetate
CID 13204388
methyl N-[[1-[(methoxycarbonylamino)methyl]cyclohexyl]methyl]carbamate
CID 19883848
methyl 2-[1-(2-aminopropanoylamino)cyclobutyl]acetate;hydrochloride
CID 119333931
methyl 2-chloro-2-[1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopropyl]acetate
CID 15659574
methyl 3-[1-(2-methoxy-2-oxoethyl)cyclohexyl]-2-oxopropanoate
CID 10467590
trimethylsilyl 2-[1-[(1-chloroethoxycarbonylamino)methyl]cyclohexyl]acetate
CID 69331107

Frequently Asked Questions

What is the IUPAC name of (1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate?
The IUPAC name of (1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate (CID 174574455) is (1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate.
What is the SMILES notation for (1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate?
The canonical SMILES for (1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate is COC(=O)CC1(C(N)C(=O)OC(Cl)C(C)C)CCCCC1.
What is the InChIKey of (1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate?
The InChIKey is NHKNABSHDHUNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26ClNO4/c1-10(2)13(16)21-14(19)12(17)15(9-11(18)20-3)7-5-4-6-8-15/h10,12-13H,4-9,17H2,1-3H3.
What are the key properties of (1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate?
(1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate has a molecular weight of 319.83 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-chloro-2-methylpropyl) 2-amino-2-[1-(2-methoxy-2-oxoethyl)cyclohexyl]acetate is sourced from PubChem (CID 174574455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).