benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate

C22H25F2NO3 — CID 71052472

IUPACbenzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate
SMILESCc1ccc(C(F)(F)CO[C@H]2CCC(NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C22H25F2NO3/c1-16-7-9-18(10-8-16)22(23,24)15-28-20-12-11-19(13-20)25-21(26)27-14-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,25,26)/t19?,20-/m0/s1
InChIKeyZAYBWDQHPOZMJC-ANYOKISRSA-N
MW389.44 g/mol
LogP4.95
Rot. Bonds7

About benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate

benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate (PubChem CID 71052472) has the molecular formula C22H25F2NO3 and a molecular weight of 389.44 g/mol. Its IUPAC name is benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate
PubChem CID71052472
Molecular FormulaC22H25F2NO3
Molecular Weight389.44 g/mol
Exact Mass389.18
IUPAC Namebenzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate
SMILESCc1ccc(C(F)(F)CO[C@H]2CCC(NC(=O)OCc3ccccc3)C2)cc1
InChIInChI=1S/C22H25F2NO3/c1-16-7-9-18(10-8-16)22(23,24)15-28-20-12-11-19(13-20)25-21(26)27-14-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,25,26)/t19?,20-/m0/s1
InChIKeyZAYBWDQHPOZMJC-ANYOKISRSA-N
XLogP4.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.44
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3-[(E)-2-(4-methylphenyl)-3-phenylprop-2-enoxy]cyclopentyl]carbamate
CID 58812735
[(1S,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl] formate
CID 86744910
benzyl N-[3-[2-oxo-2-(N-phenylanilino)ethoxy]cyclopentyl]carbamate;propane-2,2-diol
CID 144988899
benzyl N-[(1S,3R)-3-hydroxycyclopentyl]carbamate;benzyl N-[(1R,3S)-3-hydroxycyclopentyl]carbamate
CID 138958096
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-(3-hydroxycyclohexyl)carbamate
CID 14476840
benzyl N-(3-amino-4-hydroxycyclohexyl)carbamate
CID 130143236
2-[(1R,3S)-3-(phenylmethoxycarbonylamino)cyclopentyl]acetic acid
CID 165486263
benzyl N-(3-methylcyclohexyl)carbamate
CID 67989254
benzyl N-(4-propylcyclohexyl)carbamate
CID 130580975
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]carbamate
CID 108567300

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate?
The IUPAC name of benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate (CID 71052472) is benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate.
What is the SMILES notation for benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate?
The canonical SMILES for benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate is Cc1ccc(C(F)(F)CO[C@H]2CCC(NC(=O)OCc3ccccc3)C2)cc1.
What is the InChIKey of benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate?
The InChIKey is ZAYBWDQHPOZMJC-ANYOKISRSA-N. The full InChI is InChI=1S/C22H25F2NO3/c1-16-7-9-18(10-8-16)22(23,24)15-28-20-12-11-19(13-20)25-21(26)27-14-17-5-3-2-4-6-17/h2-10,19-20H,11-15H2,1H3,(H,25,26)/t19?,20-/m0/s1.
What are the key properties of benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate?
benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate has a molecular weight of 389.44 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S)-3-[2,2-difluoro-2-(4-methylphenyl)ethoxy]cyclopentyl]carbamate is sourced from PubChem (CID 71052472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).