tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate

C7H13ClN2O3 — CID 91269741

IUPACtert-butyl N-(2-chloro-2-nitrosoethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(Cl)N=O
InChIInChI=1S/C7H13ClN2O3/c1-7(2,3)13-6(11)9-4-5(8)10-12/h5H,4H2,1-3H3,(H,9,11)
InChIKeyKUODLCKXGNHUGF-UHFFFAOYSA-N
MW208.64 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate

tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate (PubChem CID 91269741) has the molecular formula C7H13ClN2O3 and a molecular weight of 208.64 g/mol. Its IUPAC name is tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-chloro-2-nitrosoethyl)carbamate
PubChem CID91269741
Molecular FormulaC7H13ClN2O3
Molecular Weight208.64 g/mol
Exact Mass208.06
IUPAC Nametert-butyl N-(2-chloro-2-nitrosoethyl)carbamate
SMILESCC(C)(C)OC(=O)NCC(Cl)N=O
InChIInChI=1S/C7H13ClN2O3/c1-7(2,3)13-6(11)9-4-5(8)10-12/h5H,4H2,1-3H3,(H,9,11)
InChIKeyKUODLCKXGNHUGF-UHFFFAOYSA-N
XLogP1.84
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[1,3-bis[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-ylamino]ethyl]carbamate
CID 131048509
tert-butyl N-[2-(propan-2-ylamino)propyl]carbamate
CID 103386965
tert-butyl N-[2-acetamido-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 130120378
tert-butyl N-(2-hydroxy-2-sulfanylethyl)carbamate
CID 155160397
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
methyl 2-bromo-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 75525942
tert-butyl N-(2-azidopropyl)carbamate
CID 23122173
tert-butyl N-[2-chloro-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropyl]carbamate
CID 15153709
tert-butyl N-[3,3,3-trifluoro-2-(propan-2-ylamino)propyl]carbamate
CID 172503243
tert-butyl N-[(2R)-2-aminopropyl]carbamate;hydrochloride
CID 53484846
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22996657
tert-butyl N-[(2S)-2,3-dihydroxypropyl]carbamate
CID 10241638

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate?
The IUPAC name of tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate (CID 91269741) is tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate?
The canonical SMILES for tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate is CC(C)(C)OC(=O)NCC(Cl)N=O.
What is the InChIKey of tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate?
The InChIKey is KUODLCKXGNHUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN2O3/c1-7(2,3)13-6(11)9-4-5(8)10-12/h5H,4H2,1-3H3,(H,9,11).
What are the key properties of tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate?
tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate has a molecular weight of 208.64 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-chloro-2-nitrosoethyl)carbamate is sourced from PubChem (CID 91269741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).