cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate

C12H22ClO5P — CID 11823126

IUPACcis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@]1(Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H22ClO5P/c1-8(2)17-19(15,18-9(3)4)12(13)7-11(12,5)10(14)16-6/h8-9H,7H2,1-6H3/t11-,12-/m0/s1
InChIKeyVJENLMLWYBEHGN-RYUDHWBXSA-N
MW312.73 g/mol
LogP3.55
Rot. Bonds6

About cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate

cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate (PubChem CID 11823126) has the molecular formula C12H22ClO5P and a molecular weight of 312.73 g/mol. Its IUPAC name is cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate
PubChem CID11823126
Molecular FormulaC12H22ClO5P
Molecular Weight312.73 g/mol
Exact Mass312.09
IUPAC Namecis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(C)C[C@]1(Cl)P(=O)(OC(C)C)OC(C)C
InChIInChI=1S/C12H22ClO5P/c1-8(2)17-19(15,18-9(3)4)12(13)7-11(12,5)10(14)16-6/h8-9H,7H2,1-6H3/t11-,12-/m0/s1
InChIKeyVJENLMLWYBEHGN-RYUDHWBXSA-N
XLogP3.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 1,2,2-trimethylcyclopropane-1-carboxylate
CID 15129471
trans-methyl (1S,2S)-2-chloro-2,3,3-trifluoro-1-methylcyclobutane-1-carboxylate
CID 26596648
methyl 2-acetyl-1,2-dimethylcyclopropane-1-carboxylate
CID 45086506
methyl 2-methylspiro[2.2]pentane-2-carboxylate
CID 580337
methyl 3,3,5,5-tetramethyl-1-(2-methylpropylamino)cyclohexane-1-carboxylate
CID 112682446
methyl 3-(2-methylpropanoyl)bicyclo[1.1.1]pentane-1-carboxylate
CID 134296446
methyl 2,2-dichloro-3-methylbicyclo[1.1.1]pentane-1-carboxylate
CID 15579837
methyl 3-methylbicyclo[1.1.0]butane-1-carboxylate
CID 12586517
methyl 1-(2-methylpropanoyl)cyclopropane-1-carboxylate
CID 79554685
2,2-dichloro-1-methyl-N-[2-(2-methylpropanoylamino)ethyl]cyclopropane-1-carboxamide
CID 43005392
1,1-bis[di(propan-2-yloxy)phosphoryl]cycloheptane
CID 15067933
methyl 1-ethyl-2,2-dimethylcyclopropane-1-carboxylate
CID 116842789

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate (CID 11823126) is cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate is COC(=O)[C@]1(C)C[C@]1(Cl)P(=O)(OC(C)C)OC(C)C.
What is the InChIKey of cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate?
The InChIKey is VJENLMLWYBEHGN-RYUDHWBXSA-N. The full InChI is InChI=1S/C12H22ClO5P/c1-8(2)17-19(15,18-9(3)4)12(13)7-11(12,5)10(14)16-6/h8-9H,7H2,1-6H3/t11-,12-/m0/s1.
What are the key properties of cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate?
cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate has a molecular weight of 312.73 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2R)-2-chloro-2-di(propan-2-yloxy)phosphoryl-1-methylcyclopropane-1-carboxylate is sourced from PubChem (CID 11823126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).