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

C12H23NO3 — CID 58522437

IUPACtert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate
SMILESC=CC[C@@](C)(O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-7-8-12(6,15)9(2)13-10(14)16-11(3,4)5/h7,9,15H,1,8H2,2-6H3,(H,13,14)/t9-,12+/m0/s1
InChIKeyYLEHHIFBVAORLT-JOYOIKCWSA-N
MW229.32 g/mol
LogP2.23
Rot. Bonds4

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

tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate (PubChem CID 58522437) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate
PubChem CID58522437
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Nametert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate
SMILESC=CC[C@@](C)(O)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO3/c1-7-8-12(6,15)9(2)13-10(14)16-11(3,4)5/h7,9,15H,1,8H2,2-6H3,(H,13,14)/t9-,12+/m0/s1
InChIKeyYLEHHIFBVAORLT-JOYOIKCWSA-N
XLogP2.23
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 52.23
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-[(2S)-1-hydroxy-3,3-dimethylhex-5-en-2-yl]carbamate
CID 163276049
tert-butyl N-[(3S)-4-hydroxy-4-prop-2-enylhept-6-en-3-yl]carbamate
CID 155776271
tert-butyl N-(1-hydroxy-3-methoxy-3-methylhex-5-en-2-yl)carbamate
CID 20744613
2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pent-4-enoic acid
CID 146629748
tert-butyl N-[(2R)-3-oxopent-4-en-2-yl]carbamate
CID 14541319
tert-butyl N-[(3R)-5-methylhex-1-en-3-yl]carbamate
CID 51357111
tert-butyl N-(4-hydroxyhept-6-en-2-yl)carbamate
CID 541819
prop-2-enyl (2S)-3-iodo-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11245189
methyl (2R)-2-[[(2R)-2-methyl-2-[[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoyl]amino]pent-4-enoyl]amino]propanoate
CID 101061939
tert-butyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 59077105
tert-butyl N-[(2S)-1-(but-3-enylamino)-3-methyl-1-oxopentan-2-yl]carbamate
CID 121448498
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]carbamate
CID 14541317

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate (CID 58522437) is tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate is C=CC[C@@](C)(O)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate?
The InChIKey is YLEHHIFBVAORLT-JOYOIKCWSA-N. The full InChI is InChI=1S/C12H23NO3/c1-7-8-12(6,15)9(2)13-10(14)16-11(3,4)5/h7,9,15H,1,8H2,2-6H3,(H,13,14)/t9-,12+/m0/s1.
What are the key properties of tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate?
tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate has a molecular weight of 229.32 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3R)-3-hydroxy-3-methylhex-5-en-2-yl]carbamate is sourced from PubChem (CID 58522437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).