chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate

C14H23ClN2O5 — CID 165439966

IUPACchloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
SMILESCC(C)(C)OC(=O)NC1CCCCN(CC(=O)OCCl)C1=O
InChIInChI=1S/C14H23ClN2O5/c1-14(2,3)22-13(20)16-10-6-4-5-7-17(12(10)19)8-11(18)21-9-15/h10H,4-9H2,1-3H3,(H,16,20)
InChIKeyMEYCGEQCRULEOG-UHFFFAOYSA-N
MW334.80 g/mol
LogP1.63
Rot. Bonds4

About chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate

chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate (PubChem CID 165439966) has the molecular formula C14H23ClN2O5 and a molecular weight of 334.80 g/mol. Its IUPAC name is chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate.

Molecular Properties

Compound Namechloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
PubChem CID165439966
Molecular FormulaC14H23ClN2O5
Molecular Weight334.80 g/mol
Exact Mass334.13
IUPAC Namechloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
SMILESCC(C)(C)OC(=O)NC1CCCCN(CC(=O)OCCl)C1=O
InChIInChI=1S/C14H23ClN2O5/c1-14(2,3)22-13(20)16-10-6-4-5-7-17(12(10)19)8-11(18)21-9-15/h10H,4-9H2,1-3H3,(H,16,20)
InChIKeyMEYCGEQCRULEOG-UHFFFAOYSA-N
XLogP1.63
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 51.63
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

ethyl 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 10615174
2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetic acid
CID 10779565
tert-butyl N-[(3R)-2-oxo-1-(2-oxo-2-pyrrolidin-1-ylethyl)azepan-3-yl]carbamate
CID 59969833
cyclohexa-1,5-dien-1-ylmethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate
CID 142114345
tert-butyl N-[1-(2-methylpropyl)-2-oxoazepan-3-yl]carbamate
CID 77474999
tert-butyl 2-[(3S)-2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 56630789
tert-butyl 2-[2-oxo-3-(phenylmethoxycarbonylamino)azepan-1-yl]acetate
CID 22946050
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3S)-1-(3-morpholin-4-ylpropyl)-2-oxoazepan-3-yl]carbamate
CID 91166895
tert-butyl N-[(3R)-1-(cyclohexylmethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 86603752
tert-butyl N-[(3S)-1-(cyclohexanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 90883687
tert-butyl N-[1-(2-hydroxyethyl)-2-oxopyrrolidin-3-yl]carbamate
CID 72533232

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate?
The IUPAC name of chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate (CID 165439966) is chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate.
What is the SMILES notation for chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate?
The canonical SMILES for chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate is CC(C)(C)OC(=O)NC1CCCCN(CC(=O)OCCl)C1=O.
What is the InChIKey of chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate?
The InChIKey is MEYCGEQCRULEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2O5/c1-14(2,3)22-13(20)16-10-6-4-5-7-17(12(10)19)8-11(18)21-9-15/h10H,4-9H2,1-3H3,(H,16,20).
What are the key properties of chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate?
chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate has a molecular weight of 334.80 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazepan-1-yl]acetate is sourced from PubChem (CID 165439966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).