methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

C17H22ClFN2O2 — CID 163218540

IUPACmethyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)N(C[C@@H]1CCCN1)C1(c2cc(Cl)ccc2F)CCC1
InChIInChI=1S/C17H22ClFN2O2/c1-23-16(22)21(11-13-4-2-9-20-13)17(7-3-8-17)14-10-12(18)5-6-15(14)19/h5-6,10,13,20H,2-4,7-9,11H2,1H3/t13-/m0/s1
InChIKeyYTWHZPOCJVVSEQ-ZDUSSCGKSA-N
MW340.83 g/mol
LogP3.68
Rot. Bonds4

About methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate

methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (PubChem CID 163218540) has the molecular formula C17H22ClFN2O2 and a molecular weight of 340.83 g/mol. Its IUPAC name is methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
PubChem CID163218540
Molecular FormulaC17H22ClFN2O2
Molecular Weight340.83 g/mol
Exact Mass340.14
IUPAC Namemethyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate
SMILESCOC(=O)N(C[C@@H]1CCCN1)C1(c2cc(Cl)ccc2F)CCC1
InChIInChI=1S/C17H22ClFN2O2/c1-23-16(22)21(11-13-4-2-9-20-13)17(7-3-8-17)14-10-12(18)5-6-15(14)19/h5-6,10,13,20H,2-4,7-9,11H2,1H3/t13-/m0/s1
InChIKeyYTWHZPOCJVVSEQ-ZDUSSCGKSA-N
XLogP3.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.83
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl N-(2-amino-2-methylpropyl)-N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]carbamate
CID 163218525
US20240034717, Example 31.5
CID 163218531
Methyl N-{1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclobutyl}-N-{[(2R)-pyrrolidin-2-yl]methyl}carbamate
CID 163218535
Methyl N-{1-[3-fluoro-5-(trifluoromethyl)phenyl]cyclobutyl}-N-{[(2S)-pyrrolidin-2-yl]methyl}carbamate
CID 163218538
US20240034717, Example 31.19
CID 163218541
US20240034717, Example 31.4
CID 163218551
Methyl N-{1-[2-fluoro-5-(trifluoromethyl)phenyl]cyclobutyl}-N-{[(2S)-pyrrolidin-2-yl]methyl}carbamate
CID 163218556
US20240034717, Example 31.18
CID 163218565
tert-butyl N-(2-amino-1-(3-chloro-5-fluorophenyl)ethyl)carbamate
CID 146081153
(3-methyloxetan-3-yl)methyl N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrrolidin-3-yl]carbamate
CID 6733814
1-[2-[[(1S)-1-(3-chloro-4-fluorophenyl)ethyl]amino]ethyl]pyrrolidin-2-one
CID 97333679
ethyl (3S)-3-[[1-(3-chlorophenyl)cyclopropyl]amino]pyrrolidine-1-carboxylate
CID 125441404

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate (CID 163218540) is methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is COC(=O)N(C[C@@H]1CCCN1)C1(c2cc(Cl)ccc2F)CCC1.
What is the InChIKey of methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is YTWHZPOCJVVSEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22ClFN2O2/c1-23-16(22)21(11-13-4-2-9-20-13)17(7-3-8-17)14-10-12(18)5-6-15(14)19/h5-6,10,13,20H,2-4,7-9,11H2,1H3/t13-/m0/s1.
What are the key properties of methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate?
methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 340.83 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-(5-chloro-2-fluorophenyl)cyclobutyl]-N-[[(2S)-pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 163218540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).