chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C13H21ClN2O4 — CID 139547926

IUPACchloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)NC1CC2CCC1N2C(=O)OCCl
InChIInChI=1S/C13H21ClN2O4/c1-13(2,3)20-11(17)15-9-6-8-4-5-10(9)16(8)12(18)19-7-14/h8-10H,4-7H2,1-3H3,(H,15,17)
InChIKeyQPCHFMBIPFFDEQ-UHFFFAOYSA-N
MW304.77 g/mol
LogP2.45
Rot. Bonds2

About chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate

chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 139547926) has the molecular formula C13H21ClN2O4 and a molecular weight of 304.77 g/mol. Its IUPAC name is chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Namechloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID139547926
Molecular FormulaC13H21ClN2O4
Molecular Weight304.77 g/mol
Exact Mass304.12
IUPAC Namechloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)NC1CC2CCC1N2C(=O)OCCl
InChIInChI=1S/C13H21ClN2O4/c1-13(2,3)20-11(17)15-9-6-8-4-5-10(9)16(8)12(18)19-7-14/h8-10H,4-7H2,1-3H3,(H,15,17)
InChIKeyQPCHFMBIPFFDEQ-UHFFFAOYSA-N
XLogP2.45
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.77
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1S,2S,4R)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]carbamate
CID 162690713
tert-butyl (2R)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl (2R)-2-(phenylmethoxycarbonylamino)-7-azabicyclo[2.2.1]heptane-7-carboxylate;ethanol
CID 161468065
tert-butyl (1S,2S,4R)-2-[(2-phenoxyacetyl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 97290215
tert-butyl (2R,3R)-3-(cyclopropylamino)-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166580762
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-amino-7-azabicyclo[2.2.1]heptane-7-carboxylate;[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate;methane;hydrochloride
CID 157240211
tert-butyl 2-ethyl-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 90442482
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
(4R,6R)-2-[(2-methylpropan-2-yl)oxycarbonyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptane-3-carboxylic acid
CID 90985592
tert-butyl 2-[hydroxy(methoxy)methyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 146201694
tert-butyl (1R,4S)-2-[(5-amino-6-chloropyrimidin-4-yl)amino]-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 71593672
tert-butyl N-[(1S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]carbamate
CID 98043496

Frequently Asked Questions

What is the IUPAC name of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 139547926) is chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)NC1CC2CCC1N2C(=O)OCCl.
What is the InChIKey of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is QPCHFMBIPFFDEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O4/c1-13(2,3)20-11(17)15-9-6-8-4-5-10(9)16(8)12(18)19-7-14/h8-10H,4-7H2,1-3H3,(H,15,17).
What are the key properties of chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate?
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 304.77 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 139547926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).