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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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).