tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate

C29H37BrF2N2O4 — CID 143083127

IUPACtert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCNC1(c2cccc(Br)c2)CCC2(CC1)OCCO2)Cc1cc(F)cc(F)c1
InChIInChI=1S/C29H37BrF2N2O4/c1-27(2,3)38-26(35)34-25(17-20-15-23(31)19-24(32)16-20)7-12-33-28(21-5-4-6-22(30)18-21)8-10-29(11-9-28)36-13-14-37-29/h4-6,15-16,18-19,25,33H,7-14,17H2,1-3H3,(H,34,35)
InChIKeyZDFZHUIYFFTMMH-UHFFFAOYSA-N
MW595.53 g/mol
LogP6.36
Rot. Bonds8

About tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate

tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate (PubChem CID 143083127) has the molecular formula C29H37BrF2N2O4 and a molecular weight of 595.53 g/mol. Its IUPAC name is tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate
PubChem CID143083127
Molecular FormulaC29H37BrF2N2O4
Molecular Weight595.53 g/mol
Exact Mass594.19
IUPAC Nametert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(CCNC1(c2cccc(Br)c2)CCC2(CC1)OCCO2)Cc1cc(F)cc(F)c1
InChIInChI=1S/C29H37BrF2N2O4/c1-27(2,3)38-26(35)34-25(17-20-15-23(31)19-24(32)16-20)7-12-33-28(21-5-4-6-22(30)18-21)8-10-29(11-9-28)36-13-14-37-29/h4-6,15-16,18-19,25,33H,7-14,17H2,1-3H3,(H,34,35)
InChIKeyZDFZHUIYFFTMMH-UHFFFAOYSA-N
XLogP6.36
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.53
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(2S,3R)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]carbamate
CID 58802358
tert-butyl N-[(2S)-4-[[1-(3-bromophenyl)cyclopropyl]amino]-3-hydroxybutan-2-yl]carbamate
CID 142873960
N-[(2S)-4-[[1-(3-tert-butylphenyl)-4-ethoxyiminocyclohexyl]amino]-1-(3,5-difluorophenyl)butan-2-yl]acetamide
CID 143171447
3-amino-4-(3,5-difluorophenyl)-1-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-ol;tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(2-methyloxolan-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate
CID 158686958
tert-butyl N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]carbamate;N-[1-(3,5-difluorophenyl)-3-hydroxy-4-[[1-[3-(3,3,3-trifluoroprop-1-en-2-yl)phenyl]cyclopropyl]amino]butan-2-yl]acetamide
CID 160967111
tert-butyl N-[(2S)-1-(3,5-difluorophenyl)-4-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl]carbamate
CID 142242871
tert-butyl N-[1-(3,5-difluorophenyl)-4-(3,4-dihydro-2H-chromen-4-ylamino)butan-2-yl]carbamate
CID 143107755
[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[8-(3-propan-2-ylphenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]butan-2-yl]carbamic acid
CID 68534479
methyl N-[4-[[3-acetamido-4-(3,5-difluorophenyl)-2-hydroxybutyl]amino]-4-(3-tert-butylphenyl)cyclohexyl]carbamate
CID 11432747
tert-butyl N-[(1S)-1-(3,6-dibromo-2-pyridinyl)-2-(3,5-difluorophenyl)ethyl]carbamate
CID 90290190
tert-butyl N-[(2S)-1-(3-benzyl-5-fluorophenyl)-3-hydroxypropan-2-yl]carbamate
CID 58604016
N-[(2S,3R)-4-[[1-[3-bromo-5-(2,2-dimethylpropyl)phenyl]cyclopropyl]amino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]acetamide
CID 68538296

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate (CID 143083127) is tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate is CC(C)(C)OC(=O)NC(CCNC1(c2cccc(Br)c2)CCC2(CC1)OCCO2)Cc1cc(F)cc(F)c1.
What is the InChIKey of tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate?
The InChIKey is ZDFZHUIYFFTMMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37BrF2N2O4/c1-27(2,3)38-26(35)34-25(17-20-15-23(31)19-24(32)16-20)7-12-33-28(21-5-4-6-22(30)18-21)8-10-29(11-9-28)36-13-14-37-29/h4-6,15-16,18-19,25,33H,7-14,17H2,1-3H3,(H,34,35).
What are the key properties of tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate?
tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate has a molecular weight of 595.53 g/mol, XLogP of 6.36, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[8-(3-bromophenyl)-1,4-dioxaspiro[4.5]decan-8-yl]amino]-1-(3,5-difluorophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 143083127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).