cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate

C8H12ClNO2 — CID 87414825

IUPACcis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@]1(NCl)C(=O)OCC
InChIInChI=1S/C8H12ClNO2/c1-3-6-5-8(6,10-9)7(11)12-4-2/h3,6,10H,1,4-5H2,2H3/t6-,8+/m0/s1
InChIKeyJITIMOFUKXRMBP-POYBYMJQSA-N
MW189.64 g/mol
LogP1.24
Rot. Bonds4

About cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate

cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate (PubChem CID 87414825) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
PubChem CID87414825
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Namecis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate
SMILESC=C[C@H]1C[C@]1(NCl)C(=O)OCC
InChIInChI=1S/C8H12ClNO2/c1-3-6-5-8(6,10-9)7(11)12-4-2/h3,6,10H,1,4-5H2,2H3/t6-,8+/m0/s1
InChIKeyJITIMOFUKXRMBP-POYBYMJQSA-N
XLogP1.24
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;trans-ethyl (1S,2R)-2-ethenyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 143329843
ethyl (2S)-1-amino-2-ethenylcyclopropane-1-carboxylate;hydrochloride
CID 69120014
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate;hydrochloride
CID 67330424
tert-butyl (1R,2R,4S)-2-[(2-ethenyl-1-ethoxycarbonylcyclopropyl)carbamoyl]-4-hydroxycyclopentane-1-carboxylate
CID 66871266
(2S,4R)-2-[[(1S,2R)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylic acid
CID 90874771
CID 159128312
CID 159128312
tert-butyl 2-[[(1R,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
CID 67288043
1-O-ethyl 1-O'-(2-phosphonooxyethyl) 2-ethenylcyclopropane-1,1-dicarboxylate
CID 59027122
(E)-1,4-dibromobut-2-ene;diethyl 2-ethenylcyclopropane-1,1-dicarboxylate;diethyl propanedioate;ethane
CID 161195875
1-O-ethyl 1-O'-[2-(ethylcarbamoyloxy)ethyl] 2-ethenylcyclopropane-1,1-dicarboxylate
CID 134227319
methane;methyl 2-ethenyl-1-(methoxyamino)cyclopropane-1-carboxylate
CID 143405073
methyl 2-ethenyl-1-(methoxycarbonylamino)cyclopropane-1-carboxylate
CID 73231611

Frequently Asked Questions

What is the IUPAC name of cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate?
The IUPAC name of cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate (CID 87414825) is cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate is C=C[C@H]1C[C@]1(NCl)C(=O)OCC.
What is the InChIKey of cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate?
The InChIKey is JITIMOFUKXRMBP-POYBYMJQSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-3-6-5-8(6,10-9)7(11)12-4-2/h3,6,10H,1,4-5H2,2H3/t6-,8+/m0/s1.
What are the key properties of cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate?
cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate has a molecular weight of 189.64 g/mol, XLogP of 1.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-ethyl (1R,2R)-1-(chloroamino)-2-ethenylcyclopropane-1-carboxylate is sourced from PubChem (CID 87414825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).