tert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate

C14H27NO3 — CID 10061030

IUPACtert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate
SMILESC=C[C@H](C)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H27NO3/c1-8-10(4)12(16)11(9(2)3)15-13(17)18-14(5,6)7/h8-12,16H,1H2,2-7H3,(H,15,17)/t10-,11-,12+/m0/s1
InChIKeyNNECBFOOVHKSDU-SDDRHHMPSA-N
MW257.37 g/mol
LogP2.72
Rot. Bonds5

About tert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate

tert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate (PubChem CID 10061030) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate
PubChem CID10061030
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Nametert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate
SMILESC=C[C@H](C)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C14H27NO3/c1-8-10(4)12(16)11(9(2)3)15-13(17)18-14(5,6)7/h8-12,16H,1H2,2-7H3,(H,15,17)/t10-,11-,12+/m0/s1
InChIKeyNNECBFOOVHKSDU-SDDRHHMPSA-N
XLogP2.72
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate (CID 10061030) is tert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate is C=C[C@H](C)[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate?
The InChIKey is NNECBFOOVHKSDU-SDDRHHMPSA-N. The full InChI is InChI=1S/C14H27NO3/c1-8-10(4)12(16)11(9(2)3)15-13(17)18-14(5,6)7/h8-12,16H,1H2,2-7H3,(H,15,17)/t10-,11-,12+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate?
tert-butyl N-[(3S,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate has a molecular weight of 257.37 g/mol, XLogP of 2.72, 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,4R,5S)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]carbamate is sourced from PubChem (CID 10061030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).