trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate

C8H12ClNO2 — CID 89165095

IUPACtrans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(NCl)C[C@H]1C1CC1
InChIInChI=1S/C8H12ClNO2/c1-12-7(11)8(10-9)4-6(8)5-2-3-5/h5-6,10H,2-4H2,1H3/t6-,8+/m0/s1
InChIKeyPSNOBQWSNATILB-POYBYMJQSA-N
MW189.64 g/mol
LogP1.07
Rot. Bonds3

About trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate

trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate (PubChem CID 89165095) has the molecular formula C8H12ClNO2 and a molecular weight of 189.64 g/mol. Its IUPAC name is trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate
PubChem CID89165095
Molecular FormulaC8H12ClNO2
Molecular Weight189.64 g/mol
Exact Mass189.06
IUPAC Nametrans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@@]1(NCl)C[C@H]1C1CC1
InChIInChI=1S/C8H12ClNO2/c1-12-7(11)8(10-9)4-6(8)5-2-3-5/h5-6,10H,2-4H2,1H3/t6-,8+/m0/s1
InChIKeyPSNOBQWSNATILB-POYBYMJQSA-N
XLogP1.07
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.64
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate (CID 89165095) is trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate is COC(=O)[C@@]1(NCl)C[C@H]1C1CC1.
What is the InChIKey of trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate?
The InChIKey is PSNOBQWSNATILB-POYBYMJQSA-N. The full InChI is InChI=1S/C8H12ClNO2/c1-12-7(11)8(10-9)4-6(8)5-2-3-5/h5-6,10H,2-4H2,1H3/t6-,8+/m0/s1.
What are the key properties of trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate?
trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate has a molecular weight of 189.64 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-1-(chloroamino)-2-cyclopropylcyclopropane-1-carboxylate is sourced from PubChem (CID 89165095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).