tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate

C24H31F2NO3 — CID 91806128

IUPACtert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate
SMILESCCc1cccc(CCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H31F2NO3/c1-5-16-7-6-8-17(11-16)9-10-22(28)21(27-23(29)30-24(2,3)4)14-18-12-19(25)15-20(26)13-18/h6-8,11-13,15,21-22,28H,5,9-10,14H2,1-4H3,(H,27,29)
InChIKeyCDTCCFVIMFAVLG-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.96
Rot. Bonds8

About tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate

tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate (PubChem CID 91806128) has the molecular formula C24H31F2NO3 and a molecular weight of 419.51 g/mol. Its IUPAC name is tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate
PubChem CID91806128
Molecular FormulaC24H31F2NO3
Molecular Weight419.51 g/mol
Exact Mass419.23
IUPAC Nametert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate
SMILESCCc1cccc(CCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C24H31F2NO3/c1-5-16-7-6-8-17(11-16)9-10-22(28)21(27-23(29)30-24(2,3)4)14-18-12-19(25)15-20(26)13-18/h6-8,11-13,15,21-22,28H,5,9-10,14H2,1-4H3,(H,27,29)
InChIKeyCDTCCFVIMFAVLG-UHFFFAOYSA-N
XLogP4.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Di-Tert-Butyl {iminobis[(2s,3s)-3-Hydroxy-1-Phenylbutane-4,2-Diyl]}biscarbamate
CID 447617
tert-butyl N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 2733675
Aminodiol deriv. 15a
CID 455712
propan-2-yl N-[(2S,3R)-3-hydroxy-4-{[(2R,3S)-2-hydroxy-4-phenyl-3-{[(propan-2-yloxy)carbonyl]amino}butyl]amino}-1-phenylbutan-2-yl]carbamate
CID 455715
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butylsulfanyl)carbonyl]amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455717
tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-[(tert-butylcarbamoyl)amino]-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455718
L-Iditol, 1,2,5,6-tetradeoxy-2,5-bis(((1,1-dimethylethoxy)carbonyl)amino)-1,6-diphenyl-
CID 452451
L-Altritol, 1,2,5,6-tetradeoxy-2,5-bis(((1,1-dimethylethoxy)carbonyl)amino)-1,6-diphenyl-
CID 452453
tert-butyl N-[(1S,2S,4S)-1-benzyl-4-(tert-butoxycarbonylamino)-2-hydroxy-5-phenyl-pentyl]carbamate
CID 454384
((1S,2S,3S,4S)-1-Benzyl-4-tert-butoxycarbonylamino-2,3-dihydroxy-5-phenyl-pentyl)-carbamic acid tert-butyl ester
CID 10255433
4-phenylbutyl N-(4-hydroxycyclohexyl)carbamate
CID 154666023
tert-butyl N-((2R)-1-hydroxy-3-phenylpropan-2-yl)carbamate
CID 7019371

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate (CID 91806128) is tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate is CCc1cccc(CCC(O)C(Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate?
The InChIKey is CDTCCFVIMFAVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31F2NO3/c1-5-16-7-6-8-17(11-16)9-10-22(28)21(27-23(29)30-24(2,3)4)14-18-12-19(25)15-20(26)13-18/h6-8,11-13,15,21-22,28H,5,9-10,14H2,1-4H3,(H,27,29).
What are the key properties of tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate?
tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate has a molecular weight of 419.51 g/mol, XLogP of 4.96, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3,5-difluorophenyl)-5-(3-ethylphenyl)-3-hydroxypentan-2-yl]carbamate is sourced from PubChem (CID 91806128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).