tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate

C12H22INO3 — CID 88577439

IUPACtert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate
SMILESC=C[C@@H](CO)N(C(=O)OC(C)(C)C)[C@@H](I)CC
InChIInChI=1S/C12H22INO3/c1-6-9(8-15)14(10(13)7-2)11(16)17-12(3,4)5/h6,9-10,15H,1,7-8H2,2-5H3/t9-,10+/m0/s1
InChIKeyUMQYDLZZSLDYJD-VHSXEESVSA-N
MW355.22 g/mol
LogP2.94
Rot. Bonds5

About tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate

tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate (PubChem CID 88577439) has the molecular formula C12H22INO3 and a molecular weight of 355.22 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate
PubChem CID88577439
Molecular FormulaC12H22INO3
Molecular Weight355.22 g/mol
Exact Mass355.06
IUPAC Nametert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate
SMILESC=C[C@@H](CO)N(C(=O)OC(C)(C)C)[C@@H](I)CC
InChIInChI=1S/C12H22INO3/c1-6-9(8-15)14(10(13)7-2)11(16)17-12(3,4)5/h6,9-10,15H,1,7-8H2,2-5H3/t9-,10+/m0/s1
InChIKeyUMQYDLZZSLDYJD-VHSXEESVSA-N
XLogP2.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 165886582
(S)-Tert-butyl 2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 11790194
tert-butyl N-[(2S,3R)-3-hydroxypent-4-en-2-yl]-N-prop-2-enylcarbamate
CID 24854142
tert-butyl (2S,5R)-2,5-bis(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate
CID 11849674
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate
CID 18410293
Tert-butyl N-(2-hydroxypent-4-EN-1-YL)-N-(prop-2-EN-1-YL)carbamate
CID 52937225
tert-butyl (4S)-4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate
CID 70152627
tert-Butyl but-3-en-1-yl(2-hydroxyethyl)carbamate
CID 71489210
tert-butyl-[(2R)-1-hydroxybut-3-en-2-yl]carbamic acid
CID 71627446
tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid
CID 71627468
Tert-butyl 2,5-bis(hydroxymethyl)-2,5-dihydropyrrole-1-carboxylate
CID 73125680

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate (CID 88577439) is tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate is C=C[C@@H](CO)N(C(=O)OC(C)(C)C)[C@@H](I)CC.
What is the InChIKey of tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate?
The InChIKey is UMQYDLZZSLDYJD-VHSXEESVSA-N. The full InChI is InChI=1S/C12H22INO3/c1-6-9(8-15)14(10(13)7-2)11(16)17-12(3,4)5/h6,9-10,15H,1,7-8H2,2-5H3/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate?
tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate has a molecular weight of 355.22 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate is sourced from PubChem (CID 88577439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).