[2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate

C18H24ClFN2O3 — CID 66838325

IUPAC[2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CNCCN1C(=O)OCc1c(F)cc(OCC2CC2)cc1Cl
InChIInChI=1S/C18H24ClFN2O3/c1-2-13-9-21-5-6-22(13)18(23)25-11-15-16(19)7-14(8-17(15)20)24-10-12-3-4-12/h7-8,12-13,21H,2-6,9-11H2,1H3/t13-/m1/s1
InChIKeyGZXAWWTXIHHWOQ-CYBMUJFWSA-N
MW370.85 g/mol
LogP3.59
Rot. Bonds6

About [2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate

[2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate (PubChem CID 66838325) has the molecular formula C18H24ClFN2O3 and a molecular weight of 370.85 g/mol. Its IUPAC name is [2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Name[2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
PubChem CID66838325
Molecular FormulaC18H24ClFN2O3
Molecular Weight370.85 g/mol
Exact Mass370.15
IUPAC Name[2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CNCCN1C(=O)OCc1c(F)cc(OCC2CC2)cc1Cl
InChIInChI=1S/C18H24ClFN2O3/c1-2-13-9-21-5-6-22(13)18(23)25-11-15-16(19)7-14(8-17(15)20)24-10-12-3-4-12/h7-8,12-13,21H,2-6,9-11H2,1H3/t13-/m1/s1
InChIKeyGZXAWWTXIHHWOQ-CYBMUJFWSA-N
XLogP3.59
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.85
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
The IUPAC name of [2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate (CID 66838325) is [2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for [2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for [2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate is CC[C@@H]1CNCCN1C(=O)OCc1c(F)cc(OCC2CC2)cc1Cl.
What is the InChIKey of [2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
The InChIKey is GZXAWWTXIHHWOQ-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H24ClFN2O3/c1-2-13-9-21-5-6-22(13)18(23)25-11-15-16(19)7-14(8-17(15)20)24-10-12-3-4-12/h7-8,12-13,21H,2-6,9-11H2,1H3/t13-/m1/s1.
What are the key properties of [2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate?
[2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate has a molecular weight of 370.85 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-(cyclopropylmethoxy)-6-fluorophenyl]methyl (2R)-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 66838325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).