trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate

C12H14ClNO2 — CID 91397559

IUPACtrans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(N)cc1Cl
InChIInChI=1S/C12H14ClNO2/c1-2-16-12(15)10-6-9(10)8-4-3-7(14)5-11(8)13/h3-5,9-10H,2,6,14H2,1H3/t9-,10+/m0/s1
InChIKeyVEIDDNLRULRHQY-VHSXEESVSA-N
MW239.70 g/mol
LogP2.59
Rot. Bonds3

About trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate

trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate (PubChem CID 91397559) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate
PubChem CID91397559
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Nametrans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]1c1ccc(N)cc1Cl
InChIInChI=1S/C12H14ClNO2/c1-2-16-12(15)10-6-9(10)8-4-3-7(14)5-11(8)13/h3-5,9-10H,2,6,14H2,1H3/t9-,10+/m0/s1
InChIKeyVEIDDNLRULRHQY-VHSXEESVSA-N
XLogP2.59
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate (CID 91397559) is trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate is CCOC(=O)[C@@H]1C[C@H]1c1ccc(N)cc1Cl.
What is the InChIKey of trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate?
The InChIKey is VEIDDNLRULRHQY-VHSXEESVSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-2-16-12(15)10-6-9(10)8-4-3-7(14)5-11(8)13/h3-5,9-10H,2,6,14H2,1H3/t9-,10+/m0/s1.
What are the key properties of trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate?
trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate has a molecular weight of 239.70 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2R)-2-(4-amino-2-chlorophenyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 91397559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).