tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate

C14H26Cl3NO3 — CID 10872166

IUPACtert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CCC(Cl)(Cl)Cl
InChIInChI=1S/C14H26Cl3NO3/c1-9(2)8-10(11(19)6-7-14(15,16)17)18-12(20)21-13(3,4)5/h9-11,19H,6-8H2,1-5H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyUNRZEHCCKQFNPE-QWRGUYRKSA-N
MW362.73 g/mol
LogP4.44
Rot. Bonds6

About tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate

tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate (PubChem CID 10872166) has the molecular formula C14H26Cl3NO3 and a molecular weight of 362.73 g/mol. Its IUPAC name is tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate
PubChem CID10872166
Molecular FormulaC14H26Cl3NO3
Molecular Weight362.73 g/mol
Exact Mass361.10
IUPAC Nametert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CCC(Cl)(Cl)Cl
InChIInChI=1S/C14H26Cl3NO3/c1-9(2)8-10(11(19)6-7-14(15,16)17)18-12(20)21-13(3,4)5/h9-11,19H,6-8H2,1-5H3,(H,18,20)/t10-,11-/m0/s1
InChIKeyUNRZEHCCKQFNPE-QWRGUYRKSA-N
XLogP4.44
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.73
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
methyl (2S)-5,5,5-trichloro-2-[[(2R)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
CID 129252756
tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate
CID 102155715
tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate
CID 153432718
tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 57110604
tert-butyl N-[(1S,2S)-1-hydroxy-4-methyl-1-[(3R)-2-oxooxolan-3-yl]pentan-2-yl]carbamate
CID 11162414
tert-butyl N-[(4S,9S,10S)-9-amino-5,8-dihydroxy-2,10-dimethyl-7-oxododecan-4-yl]carbamate
CID 18610403
ethyl (3S,4S)-3-hydroxy-6-methyl-4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]heptanoate
CID 11462976

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate (CID 10872166) is tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)[C@@H](O)CCC(Cl)(Cl)Cl.
What is the InChIKey of tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate?
The InChIKey is UNRZEHCCKQFNPE-QWRGUYRKSA-N. The full InChI is InChI=1S/C14H26Cl3NO3/c1-9(2)8-10(11(19)6-7-14(15,16)17)18-12(20)21-13(3,4)5/h9-11,19H,6-8H2,1-5H3,(H,18,20)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate?
tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate has a molecular weight of 362.73 g/mol, XLogP of 4.44, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate is sourced from PubChem (CID 10872166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).