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

C13H25NO3 — CID 10490440

IUPACtert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate
SMILESC=C[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-11(15)10(8-9(2)3)14-12(16)17-13(4,5)6/h7,9-11,15H,1,8H2,2-6H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyHFORXYBQJVPDTQ-QWRGUYRKSA-N
MW243.35 g/mol
LogP2.47
Rot. Bonds5

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

tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate (PubChem CID 10490440) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate
PubChem CID10490440
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nametert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate
SMILESC=C[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO3/c1-7-11(15)10(8-9(2)3)14-12(16)17-13(4,5)6/h7,9-11,15H,1,8H2,2-6H3,(H,14,16)/t10-,11-/m0/s1
InChIKeyHFORXYBQJVPDTQ-QWRGUYRKSA-N
XLogP2.47
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-((1S,5S)-5-hydroxycyclohex-3-en-1-yl)carbamate
CID 165453947
tert-butyl N-[(1R,5R)-5-hydroxycyclohex-3-en-1-yl]carbamate
CID 165880309
(2S,3R)-2-(Boc-amino)pent-4-ene-1,3-diol
CID 10536746
tert-butyl N-[(2R,3S)-1,3-dihydroxypent-4-en-2-yl]carbamate
CID 10680284
tert-butyl N-[(2R,3S)-1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl]carbamate
CID 60128270
tert-butyl N-[(2S)-3-hydroxyhex-5-en-2-yl]carbamate
CID 131165381
tert-butyl N-[(3S,4S)-4-hydroxy-2,2-dimethylhex-5-en-3-yl]carbamate
CID 10421896
tert-butyl N-[(3S,4S,5S)-5-hydroxy-3-methyloct-7-en-4-yl]carbamate
CID 10634903
tert-butyl N-[(1S,2R)-2-hydroxy-3-propan-2-ylcyclohex-3-en-1-yl]carbamate
CID 11276864
tert-butyl N-[(1S,2R)-3-butan-2-yl-2-hydroxycyclohex-3-en-1-yl]carbamate
CID 21590122
tert-butyl N-[(4S,5S)-5-hydroxyhept-1-en-4-yl]carbamate
CID 25137290
tert-butyl N-(2-hydroxy-3-methylideneheptyl)carbamate
CID 85822948

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate (CID 10490440) is tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate is C=C[C@H](O)[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate?
The InChIKey is HFORXYBQJVPDTQ-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H25NO3/c1-7-11(15)10(8-9(2)3)14-12(16)17-13(4,5)6/h7,9-11,15H,1,8H2,2-6H3,(H,14,16)/t10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate?
tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate has a molecular weight of 243.35 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S)-3-hydroxy-6-methylhept-1-en-4-yl]carbamate is sourced from PubChem (CID 10490440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).