methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate

C17H20F4N2O3 — CID 155699155

IUPACmethyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)N(C[C@H]1CCCN1)C1(c2ccc(F)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F4N2O3/c1-25-15(24)23(10-12-3-2-8-22-12)16(6-7-16)11-4-5-13(18)14(9-11)26-17(19,20)21/h4-5,9,12,22H,2-3,6-8,10H2,1H3/t12-/m1/s1
InChIKeyULAANWZTQNGIRR-GFCCVEGCSA-N
MW376.35 g/mol
LogP3.53
Rot. Bonds5

About methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate

methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate (PubChem CID 155699155) has the molecular formula C17H20F4N2O3 and a molecular weight of 376.35 g/mol. Its IUPAC name is methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
PubChem CID155699155
Molecular FormulaC17H20F4N2O3
Molecular Weight376.35 g/mol
Exact Mass376.14
IUPAC Namemethyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)N(C[C@H]1CCCN1)C1(c2ccc(F)c(OC(F)(F)F)c2)CC1
InChIInChI=1S/C17H20F4N2O3/c1-25-15(24)23(10-12-3-2-8-22-12)16(6-7-16)11-4-5-13(18)14(9-11)26-17(19,20)21/h4-5,9,12,22H,2-3,6-8,10H2,1H3/t12-/m1/s1
InChIKeyULAANWZTQNGIRR-GFCCVEGCSA-N
XLogP3.53
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.35
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate (CID 155699155) is methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate is COC(=O)N(C[C@H]1CCCN1)C1(c2ccc(F)c(OC(F)(F)F)c2)CC1.
What is the InChIKey of methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is ULAANWZTQNGIRR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H20F4N2O3/c1-25-15(24)23(10-12-3-2-8-22-12)16(6-7-16)11-4-5-13(18)14(9-11)26-17(19,20)21/h4-5,9,12,22H,2-3,6-8,10H2,1H3/t12-/m1/s1.
What are the key properties of methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate?
methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 376.35 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-fluoro-3-(trifluoromethoxy)phenyl]cyclopropyl]-N-[[(2R)-pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 155699155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).