tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate

C14H26NO3+ — CID 153432718

IUPACtert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate
SMILESC=C([CH2+])[C@@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-9(2)8-11(12(16)10(3)4)15-13(17)18-14(5,6)7/h9,11-12,16H,3-4,8H2,1-2,5-7H3/p+1/t11-,12+/m0/s1
InChIKeyULBARCUJUZATJF-NWDGAFQWSA-O
MW256.37 g/mol
LogP2.68
Rot. Bonds5

About tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate

tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate (PubChem CID 153432718) has the molecular formula C14H26NO3+ and a molecular weight of 256.37 g/mol. Its IUPAC name is tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate
PubChem CID153432718
Molecular FormulaC14H26NO3+
Molecular Weight256.37 g/mol
Exact Mass256.19
IUPAC Nametert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate
SMILESC=C([CH2+])[C@@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C14H25NO3/c1-9(2)8-11(12(16)10(3)4)15-13(17)18-14(5,6)7/h9,11-12,16H,3-4,8H2,1-2,5-7H3/p+1/t11-,12+/m0/s1
InChIKeyULBARCUJUZATJF-NWDGAFQWSA-O
XLogP2.68
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R,3S)-1-amino-2-hydroxy-5-methylhexan-3-yl]carbamate
CID 57207813
tert-butyl N-(1-chloro-2-hydroxy-5-methylhexan-3-yl)carbamate
CID 14180814
(3R,4R)-3-hydroxy-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 12759308
tert-butyl N-[(4S,5S,6S)-5-hydroxy-2,6-dimethyl-7-oxooctan-4-yl]carbamate
CID 102155715
4-hydroxy-2,7-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]octanoic acid
CID 25069046
tert-butyl N-[(4S,5S)-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 91698916
tert-butyl N-[(4S,5S)-8,8,8-trichloro-5-hydroxy-2-methyloctan-4-yl]carbamate
CID 10872166
(3R)-4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 118276545
tert-butyl N-[(4S,5R)-6,6-difluoro-5-hydroxy-2-methylnonan-4-yl]carbamate
CID 57110604
(3S)-5-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 2761526
methyl (3S,4S)-3-acetamido-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoate
CID 101382331
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate (CID 153432718) is tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate is C=C([CH2+])[C@@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate?
The InChIKey is ULBARCUJUZATJF-NWDGAFQWSA-O. The full InChI is InChI=1S/C14H25NO3/c1-9(2)8-11(12(16)10(3)4)15-13(17)18-14(5,6)7/h9,11-12,16H,3-4,8H2,1-2,5-7H3/p+1/t11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate?
tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate has a molecular weight of 256.37 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4S)-3-hydroxy-2-methyl-6-methylhept-1-en-4-yl]carbamate is sourced from PubChem (CID 153432718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).