tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate

C20H31FN2O4 — CID 165168539

IUPACtert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1CNC1CCCC1O
InChIInChI=1S/C20H31FN2O4/c1-13(11-23-19(25)27-20(2,3)4)26-18-9-8-15(21)10-14(18)12-22-16-6-5-7-17(16)24/h8-10,13,16-17,22,24H,5-7,11-12H2,1-4H3,(H,23,25)/t13-,16?,17?/m0/s1
InChIKeyOTPIDBYAOSWYSC-IGEOTXOUSA-N
MW382.48 g/mol
LogP3.12
Rot. Bonds7

About tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate

tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate (PubChem CID 165168539) has the molecular formula C20H31FN2O4 and a molecular weight of 382.48 g/mol. Its IUPAC name is tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate
PubChem CID165168539
Molecular FormulaC20H31FN2O4
Molecular Weight382.48 g/mol
Exact Mass382.23
IUPAC Nametert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate
SMILESC[C@@H](CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1CNC1CCCC1O
InChIInChI=1S/C20H31FN2O4/c1-13(11-23-19(25)27-20(2,3)4)26-18-9-8-15(21)10-14(18)12-22-16-6-5-7-17(16)24/h8-10,13,16-17,22,24H,5-7,11-12H2,1-4H3,(H,23,25)/t13-,16?,17?/m0/s1
InChIKeyOTPIDBYAOSWYSC-IGEOTXOUSA-N
XLogP3.12
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[2-(4-fluoro-2-propan-2-ylphenoxy)propyl]carbamate
CID 145230413
tert-butyl N-[(2S)-2-(4-fluoro-2-formylphenoxy)propyl]carbamate
CID 134814530
tert-butyl N-[2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]ethyl]carbamate
CID 170985629
tert-butyl N-[2-[2-[(1R)-1-aminoethyl]-4-fluorophenoxy]propyl]carbamate
CID 133080612
tert-butyl N-[2-(2-ethyl-4,6-difluorophenoxy)propyl]carbamate
CID 142279103
tert-butyl N-[2-[(4-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 103917287
ethyl 2-[2-[(cyclopropylamino)methyl]-4-fluorophenoxy]propanoate
CID 107696451
tert-butyl N-[2-(2-ethyl-4,6-difluorophenoxy)propyl]carbamate;fluoroethane
CID 142279124
tert-butyl N-[2-cyclopropyl-2-[(5-fluoro-2-hydroxyphenyl)methylamino]ethyl]carbamate
CID 103948853
1-[2-(4-fluorophenoxy)propyl]-3-(2-hydroxycyclohexyl)urea
CID 111508697
tert-butyl N-[(5-chloro-2-propan-2-yloxyphenyl)methyl]carbamate
CID 102538086
tert-butyl N-[2-[(2-fluorophenyl)methylamino]cyclopentyl]carbamate
CID 104844649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate (CID 165168539) is tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate is C[C@@H](CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1CNC1CCCC1O.
What is the InChIKey of tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate?
The InChIKey is OTPIDBYAOSWYSC-IGEOTXOUSA-N. The full InChI is InChI=1S/C20H31FN2O4/c1-13(11-23-19(25)27-20(2,3)4)26-18-9-8-15(21)10-14(18)12-22-16-6-5-7-17(16)24/h8-10,13,16-17,22,24H,5-7,11-12H2,1-4H3,(H,23,25)/t13-,16?,17?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate?
tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate has a molecular weight of 382.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-2-[4-fluoro-2-[[(2-hydroxycyclopentyl)amino]methyl]phenoxy]propyl]carbamate is sourced from PubChem (CID 165168539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).