trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate

C18H18ClNO3 — CID 164571407

IUPACtrans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cc(C)ccc2OC)C[C@H]1c1ccc(Cl)nc1
InChIInChI=1S/C18H18ClNO3/c1-11-4-6-15(22-2)13(8-11)18(17(21)23-3)9-14(18)12-5-7-16(19)20-10-12/h4-8,10,14H,9H2,1-3H3/t14-,18-/m0/s1
InChIKeyCIFKBVRDPDQCBY-KSSFIOAISA-N
MW331.80 g/mol
LogP3.65
Rot. Bonds4

About trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate

trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate (PubChem CID 164571407) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate
PubChem CID164571407
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Nametrans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(c2cc(C)ccc2OC)C[C@H]1c1ccc(Cl)nc1
InChIInChI=1S/C18H18ClNO3/c1-11-4-6-15(22-2)13(8-11)18(17(21)23-3)9-14(18)12-5-7-16(19)20-10-12/h4-8,10,14H,9H2,1-3H3/t14-,18-/m0/s1
InChIKeyCIFKBVRDPDQCBY-KSSFIOAISA-N
XLogP3.65
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(2-methoxy-5-methylphenyl)-2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 172843058
trans-methyl (1S,2R)-1-(2-methoxy-5-methylphenyl)-2-phenylcyclopropane-1-carboxylate
CID 162419234
ethane;trans-methyl (1R,2R)-1-(2-methoxy-5-methylphenyl)-2-(6-propyl-2-pyridinyl)cyclopropane-1-carboxylate
CID 177141348
trans-(1S,2R)-1-(2-methoxy-5-methylphenyl)-N-(2-methylquinolin-5-yl)sulfonyl-2-(6-propan-2-yl-3-pyridinyl)cyclopropane-1-carboxamide
CID 164571498
trans-2,2,2-trichloroethyl (1S,2R)-2-(6-chloro-3-pyridinyl)-1-(3-methoxyphenyl)cyclopropane-1-carboxylate
CID 162419377
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 2-(5-fluoro-2-methoxy-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate
CID 170691014
trans-(1R,2S)-1-(2-methoxy-5-methylphenyl)-2-(2-methoxypyrimidin-5-yl)-N-(2-methylquinolin-5-yl)sulfonylcyclopropane-1-carboxamide
CID 164571398
trans-(1R,2R)-2-(6-ethoxy-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylic acid
CID 164571501
5-chloro-N-(2-methoxy-5-methylphenyl)pyrazine-2-carboxamide
CID 103817028
1-[(1S,2R)-2-(6-chloro-2-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropyl]-2-(2-methylquinolin-5-yl)sulfonylethanone
CID 165001907
methyl (1S)-1-(2-methoxy-5-methylphenyl)-2,2-dimethylcyclopentane-1-carboxylate
CID 101227147
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl] 1-(2-methoxy-5-methylphenyl)-2-(6-methoxy-2-methyl-3-pyridinyl)cyclopropane-1-carboxylate
CID 170691007

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate (CID 164571407) is trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate is COC(=O)[C@]1(c2cc(C)ccc2OC)C[C@H]1c1ccc(Cl)nc1.
What is the InChIKey of trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate?
The InChIKey is CIFKBVRDPDQCBY-KSSFIOAISA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-11-4-6-15(22-2)13(8-11)18(17(21)23-3)9-14(18)12-5-7-16(19)20-10-12/h4-8,10,14H,9H2,1-3H3/t14-,18-/m0/s1.
What are the key properties of trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate?
trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate has a molecular weight of 331.80 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1R,2S)-2-(6-chloro-3-pyridinyl)-1-(2-methoxy-5-methylphenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 164571407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).