tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate

C15H19ClN4O2 — CID 142690590

IUPACtert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Cl)cc2CN=[N+]=[N-])CC1
InChIInChI=1S/C15H19ClN4O2/c1-14(2,3)22-13(21)19-15(6-7-15)12-5-4-11(16)8-10(12)9-18-20-17/h4-5,8H,6-7,9H2,1-3H3,(H,19,21)
InChIKeyQBRLCOZMLRTEGM-UHFFFAOYSA-N
MW322.80 g/mol
LogP4.66
Rot. Bonds4

About tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate

tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate (PubChem CID 142690590) has the molecular formula C15H19ClN4O2 and a molecular weight of 322.80 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate
PubChem CID142690590
Molecular FormulaC15H19ClN4O2
Molecular Weight322.80 g/mol
Exact Mass322.12
IUPAC Nametert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate
SMILESCC(C)(C)OC(=O)NC1(c2ccc(Cl)cc2CN=[N+]=[N-])CC1
InChIInChI=1S/C15H19ClN4O2/c1-14(2,3)22-13(21)19-15(6-7-15)12-5-4-11(16)8-10(12)9-18-20-17/h4-5,8H,6-7,9H2,1-3H3,(H,19,21)
InChIKeyQBRLCOZMLRTEGM-UHFFFAOYSA-N
XLogP4.66
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.80
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[1-(4-chloro-3-pyridinyl)cyclopropyl]carbamate
CID 129242449
tert-butyl N-[2-[4-chloro-2-(hydroxymethyl)phenyl]propan-2-yl]carbamate
CID 142690461
ethyl N-[1-(4-chloro-2-fluorophenyl)cyclopropyl]carbamate
CID 110479350
tert-butyl N-[[4-(azidomethyl)phenyl]methyl]carbamate
CID 150442768
methyl 2-[2-(azidomethyl)-4-chlorophenoxy]-3-methoxyprop-2-enoate
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tert-butyl N-[1-[[(2,4-dichlorophenyl)methylamino]methyl]cyclobutyl]carbamate
CID 107243334
tert-butyl N-[4-chloro-2-(chloromethyl)phenyl]carbamate
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tert-butyl N-[2-(5-amino-2-ethylphenyl)-1,3-dihydroinden-2-yl]carbamate
CID 18331441
methyl 1-[2-(azidomethyl)phenyl]cyclopropane-1-carboxylate
CID 175033611
tert-butyl N-[3-(4-chloro-2-pyridinyl)oxetan-3-yl]carbamate
CID 166161006
tert-butyl N-[1-benzyl-4-(2,4-difluorophenyl)piperidin-4-yl]carbamate
CID 166070730
tert-butyl N-[1-(4-bromophenyl)cyclopropyl]carbamate
CID 53216208

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate (CID 142690590) is tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate is CC(C)(C)OC(=O)NC1(c2ccc(Cl)cc2CN=[N+]=[N-])CC1.
What is the InChIKey of tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate?
The InChIKey is QBRLCOZMLRTEGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4O2/c1-14(2,3)22-13(21)19-15(6-7-15)12-5-4-11(16)8-10(12)9-18-20-17/h4-5,8H,6-7,9H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate?
tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate has a molecular weight of 322.80 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(azidomethyl)-4-chlorophenyl]cyclopropyl]carbamate is sourced from PubChem (CID 142690590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).