cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate

C14H17ClO2 — CID 102520338

IUPACcis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C14H17ClO2/c1-14(2,3)17-13(16)12-8-11(12)9-5-4-6-10(15)7-9/h4-7,11-12H,8H2,1-3H3/t11-,12-/m1/s1
InChIKeyISQCAAKUWJMDBU-VXGBXAGGSA-N
MW252.74 g/mol
LogP3.79
Rot. Bonds2

About cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate

cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate (PubChem CID 102520338) has the molecular formula C14H17ClO2 and a molecular weight of 252.74 g/mol. Its IUPAC name is cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
PubChem CID102520338
Molecular FormulaC14H17ClO2
Molecular Weight252.74 g/mol
Exact Mass252.09
IUPAC Namecis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate
SMILESCC(C)(C)OC(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1
InChIInChI=1S/C14H17ClO2/c1-14(2,3)17-13(16)12-8-11(12)9-5-4-6-10(15)7-9/h4-7,11-12H,8H2,1-3H3/t11-,12-/m1/s1
InChIKeyISQCAAKUWJMDBU-VXGBXAGGSA-N
XLogP3.79
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl (1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 70794725
1-[(1S,2R)-2-(3-chlorophenyl)cyclopropyl]ethanone
CID 39239299
2-(3-chlorophenyl)cyclopropane-1-carboxylic acid
CID 23423018
trans-(1S,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 131139995
cis-tert-butyl (1S,2R)-2-(1H-pyrrol-3-yl)cyclopropane-1-carboxylate
CID 140997237
2-(3-chlorophenyl)-N-(diaminomethylidene)cyclopropane-1-carboxamide
CID 54429872
2-(3-chlorophenyl)-N-[2-(methylamino)ethyl]cyclopropane-1-carboxamide
CID 119501592
tert-butyl N-[[2-[3-(3-chlorophenyl)phenyl]cyclopropyl]methyl]carbamate
CID 68923896
methyl 2-(3,5-dichlorophenyl)cyclopropane-1-carboxylate
CID 174888993
N-(1-amino-2,4-dimethylpentan-2-yl)-2-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 119598536
(3R,4R)-4-(3-chlorophenyl)-1-methylpyrrolidine-3-carboxylic acid
CID 99962566
cis-(1S,2R)-2-(3-chlorophenyl)-N-pyrimidin-2-ylcyclopropane-1-carboxamide
CID 124885257

Frequently Asked Questions

What is the IUPAC name of cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate (CID 102520338) is cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1.
What is the InChIKey of cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is ISQCAAKUWJMDBU-VXGBXAGGSA-N. The full InChI is InChI=1S/C14H17ClO2/c1-14(2,3)17-13(16)12-8-11(12)9-5-4-6-10(15)7-9/h4-7,11-12H,8H2,1-3H3/t11-,12-/m1/s1.
What are the key properties of cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate?
cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 252.74 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-tert-butyl (1R,2S)-2-(3-chlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 102520338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).