[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate

C11H19ClN2O3 — CID 175316865

IUPAC[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate
SMILESCC1(COC(N)=O)CCCN(C(=O)CCl)CC1
InChIInChI=1S/C11H19ClN2O3/c1-11(8-17-10(13)16)3-2-5-14(6-4-11)9(15)7-12/h2-8H2,1H3,(H2,13,16)
InChIKeyQFAPJVKMIPPTLB-UHFFFAOYSA-N
MW262.74 g/mol
LogP1.34
Rot. Bonds3

About [1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate

[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate (PubChem CID 175316865) has the molecular formula C11H19ClN2O3 and a molecular weight of 262.74 g/mol. Its IUPAC name is [1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate.

Molecular Properties

Compound Name[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate
PubChem CID175316865
Molecular FormulaC11H19ClN2O3
Molecular Weight262.74 g/mol
Exact Mass262.11
IUPAC Name[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate
SMILESCC1(COC(N)=O)CCCN(C(=O)CCl)CC1
InChIInChI=1S/C11H19ClN2O3/c1-11(8-17-10(13)16)3-2-5-14(6-4-11)9(15)7-12/h2-8H2,1H3,(H2,13,16)
InChIKeyQFAPJVKMIPPTLB-UHFFFAOYSA-N
XLogP1.34
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(8-azaspiro[4.6]undecan-8-yl)-2-chloroethanone
CID 167588263
benzyl N-[[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl]carbamate
CID 156713828
ethyl 4-methyl-4-propylazepane-1-carboxylate
CID 146751878
2-chloro-1-(7,7-dimethyl-1,4-thiazepan-4-yl)ethanone
CID 107453818
1-[4,7-bis(2-chloroacetyl)-1,4,7-triazonan-1-yl]-2-chloroethanone
CID 67742151
1-[4-(2-chloroacetyl)piperazin-1-yl]cyclopentane-1-carboxamide
CID 146085902
1-[4-(hydroxymethyl)-4-methylazepan-1-yl]pentan-1-one
CID 175951578
2-chloro-1-[4-methoxy-4-(trifluoromethyl)piperidin-1-yl]ethanone
CID 121203329
(2-oxo-2-piperidin-1-ylethyl) carbamate
CID 175217966
1-(2-chloroacetyl)-3,3-dimethylpiperidine-2-carboxamide
CID 10728317
1-(6-azaspiro[3.4]octan-6-yl)-2-chloroethanone
CID 130670155
2-chloro-1-(1,7-diazaspiro[3.5]nonan-7-yl)ethanone
CID 71646509

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate?
The IUPAC name of [1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate (CID 175316865) is [1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate.
What is the SMILES notation for [1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate?
The canonical SMILES for [1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate is CC1(COC(N)=O)CCCN(C(=O)CCl)CC1.
What is the InChIKey of [1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate?
The InChIKey is QFAPJVKMIPPTLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O3/c1-11(8-17-10(13)16)3-2-5-14(6-4-11)9(15)7-12/h2-8H2,1H3,(H2,13,16).
What are the key properties of [1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate?
[1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate has a molecular weight of 262.74 g/mol, XLogP of 1.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloroacetyl)-4-methylazepan-4-yl]methyl carbamate is sourced from PubChem (CID 175316865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).