methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate

C16H18F4N2O2 — CID 155146264

IUPACmethyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate
SMILESCOC(=O)N(C[C@@H]1CCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F4N2O2/c1-24-14(23)22(9-11-4-7-21-11)15(5-6-15)10-2-3-13(17)12(8-10)16(18,19)20/h2-3,8,11,21H,4-7,9H2,1H3/t11-/m0/s1
InChIKeySWCMVKUBQAGKBC-NSHDSACASA-N
MW346.32 g/mol
LogP3.26
Rot. Bonds4

About methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate

methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate (PubChem CID 155146264) has the molecular formula C16H18F4N2O2 and a molecular weight of 346.32 g/mol. Its IUPAC name is methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate
PubChem CID155146264
Molecular FormulaC16H18F4N2O2
Molecular Weight346.32 g/mol
Exact Mass346.13
IUPAC Namemethyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate
SMILESCOC(=O)N(C[C@@H]1CCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1
InChIInChI=1S/C16H18F4N2O2/c1-24-14(23)22(9-11-4-7-21-11)15(5-6-15)10-2-3-13(17)12(8-10)16(18,19)20/h2-3,8,11,21H,4-7,9H2,1H3/t11-/m0/s1
InChIKeySWCMVKUBQAGKBC-NSHDSACASA-N
XLogP3.26
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.32
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate?
The IUPAC name of methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate (CID 155146264) is methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate.
What is the SMILES notation for methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate?
The canonical SMILES for methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate is COC(=O)N(C[C@@H]1CCN1)C1(c2ccc(F)c(C(F)(F)F)c2)CC1.
What is the InChIKey of methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate?
The InChIKey is SWCMVKUBQAGKBC-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F4N2O2/c1-24-14(23)22(9-11-4-7-21-11)15(5-6-15)10-2-3-13(17)12(8-10)16(18,19)20/h2-3,8,11,21H,4-7,9H2,1H3/t11-/m0/s1.
What are the key properties of methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate?
methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate has a molecular weight of 346.32 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[(2S)-azetidin-2-yl]methyl]-N-[1-[4-fluoro-3-(trifluoromethyl)phenyl]cyclopropyl]carbamate is sourced from PubChem (CID 155146264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).