tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate

C19H29BrClNO3 — CID 67287255

IUPACtert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate
SMILESCCCC[C@@](CO)(CCc1ccc(Br)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29BrClNO3/c1-5-6-10-19(13-23,22-17(24)25-18(2,3)4)11-9-14-7-8-15(20)12-16(14)21/h7-8,12,23H,5-6,9-11,13H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeySGQDWWBGCJFEPT-IBGZPJMESA-N
MW434.80 g/mol
LogP5.48
Rot. Bonds8

About tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate

tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate (PubChem CID 67287255) has the molecular formula C19H29BrClNO3 and a molecular weight of 434.80 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate
PubChem CID67287255
Molecular FormulaC19H29BrClNO3
Molecular Weight434.80 g/mol
Exact Mass433.10
IUPAC Nametert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate
SMILESCCCC[C@@](CO)(CCc1ccc(Br)cc1Cl)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H29BrClNO3/c1-5-6-10-19(13-23,22-17(24)25-18(2,3)4)11-9-14-7-8-15(20)12-16(14)21/h7-8,12,23H,5-6,9-11,13H2,1-4H3,(H,22,24)/t19-/m0/s1
InChIKeySGQDWWBGCJFEPT-IBGZPJMESA-N
XLogP5.48
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.80
LogP ≤ 55.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2S)-4-(4-bromo-2-chlorophenyl)-1-hydroxy-2-methylbutan-2-yl]carbamate
CID 67286977
(2S)-2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 68745941
diethyl 2-[2-(4-bromo-2-chlorophenyl)ethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 46202880
tert-butyl N-[1-[2-chloro-4-[3-(trifluoromethyl)phenyl]sulfanylphenyl]-4-(hydroxymethyl)heptan-4-yl]carbamate
CID 68588132
2-(4-bromo-2-chlorophenyl)ethyl-[1-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-en-2-yl]iodanium
CID 163455342
tert-butyl N-[(3R)-1-[2-chloro-4-[2-methoxy-5-(trifluoromethyl)phenyl]sulfanylphenyl]-3-(hydroxymethyl)hex-5-en-3-yl]carbamate
CID 67287487
tert-butyl N-[3-(2,4-dichlorophenyl)propyl]carbamate
CID 91048195
tert-butyl N-[3-(hydroxymethyl)pentan-3-yl]carbamate
CID 62517962
tert-butyl N-[2-[(4-bromo-2-chlorophenyl)methylamino]ethyl]-N-ethylcarbamate
CID 107245367
1-(4-bromo-2-chlorophenyl)-3-hydroxy-3-methylpentan-2-one
CID 103446834
ethyl 3-(4-bromo-2-chlorophenyl)-2-chloropropanoate
CID 83195199
(2S)-3-(5-bromo-2-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 137346732

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate (CID 67287255) is tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate is CCCC[C@@](CO)(CCc1ccc(Br)cc1Cl)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate?
The InChIKey is SGQDWWBGCJFEPT-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29BrClNO3/c1-5-6-10-19(13-23,22-17(24)25-18(2,3)4)11-9-14-7-8-15(20)12-16(14)21/h7-8,12,23H,5-6,9-11,13H2,1-4H3,(H,22,24)/t19-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate?
tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate has a molecular weight of 434.80 g/mol, XLogP of 5.48, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(4-bromo-2-chlorophenyl)-3-(hydroxymethyl)heptan-3-yl]carbamate is sourced from PubChem (CID 67287255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).