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

C15H29NO3 — CID 10061755

IUPACtert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate
SMILESC=C[C@@H](C)[C@H](O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3/c1-9-11(4)13(17)12(10(2)3)16(8)14(18)19-15(5,6)7/h9-13,17H,1H2,2-8H3/t11-,12+,13+/m1/s1
InChIKeyKFRTXIROYKVDMG-AGIUHOORSA-N
MW271.40 g/mol
LogP3.06
Rot. Bonds5

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

tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate (PubChem CID 10061755) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate
PubChem CID10061755
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nametert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate
SMILESC=C[C@@H](C)[C@H](O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29NO3/c1-9-11(4)13(17)12(10(2)3)16(8)14(18)19-15(5,6)7/h9-13,17H,1H2,2-8H3/t11-,12+,13+/m1/s1
InChIKeyKFRTXIROYKVDMG-AGIUHOORSA-N
XLogP3.06
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 53.06
H-Bond Donors ≤ 51
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)-1-(4-ethenylphenyl)ethyl]-N-methylcarbamate
CID 143714683
(3R)-3-hydroxy-4-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pentanoic acid
CID 166707254
tert-butyl N-methyl-N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 22055359
methyl (2R)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 75487938
tert-butyl N-(1-amino-3-methyl-1-sulfanylidenebutan-2-yl)-N-methylcarbamate
CID 87312675
tert-butyl N-[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopent-4-en-2-yl]carbamate
CID 10777488
tert-butyl N-methyl-N-(1,1,1-trifluoropropan-2-yl)carbamate
CID 167721148
tert-butyl N-ethenyl-N-propan-2-ylcarbamate
CID 88918328
tert-butyl N-[(2R)-1-hydroxypropan-2-yl]-N-methylcarbamate
CID 131045912
tert-butyl N-methyl-N-(1-oxopent-4-en-2-yl)carbamate
CID 72647061
tert-butyl N-(1-hydroxy-4-methylpentan-3-yl)-N-methylcarbamate
CID 145146307
(2S,3S)-3-methyl-2-[methyl-[(2R)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 175398441

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate (CID 10061755) is tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate is C=C[C@@H](C)[C@H](O)[C@H](C(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate?
The InChIKey is KFRTXIROYKVDMG-AGIUHOORSA-N. The full InChI is InChI=1S/C15H29NO3/c1-9-11(4)13(17)12(10(2)3)16(8)14(18)19-15(5,6)7/h9-13,17H,1H2,2-8H3/t11-,12+,13+/m1/s1.
What are the key properties of tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate has a molecular weight of 271.40 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S,5R)-4-hydroxy-2,5-dimethylhept-6-en-3-yl]-N-methylcarbamate is sourced from PubChem (CID 10061755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).