tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate

C10H17NO3 — CID 159582225

IUPACtert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate
SMILES[C-]#[N+]C[C@@H](CO)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(13)5-8(7-12)6-11-4/h8,12H,5-7H2,1-3H3/t8-/m0/s1
InChIKeyMJDWUOWDKGANCB-QMMMGPOBSA-N
MW199.25 g/mol
LogP1.25
Rot. Bonds4

About tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate

tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate (PubChem CID 159582225) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate
PubChem CID159582225
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nametert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate
SMILES[C-]#[N+]C[C@@H](CO)CC(=O)OC(C)(C)C
InChIInChI=1S/C10H17NO3/c1-10(2,3)14-9(13)5-8(7-12)6-11-4/h8,12H,5-7H2,1-3H3/t8-/m0/s1
InChIKeyMJDWUOWDKGANCB-QMMMGPOBSA-N
XLogP1.25
TPSA50.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[(dimethylamino)methyl]-4-isocyanobutanoate
CID 158622061
tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
CID 11127679
ditert-butyl 3-(2-hydroxyethyl)pentanedioate
CID 57305797
tert-butyl (3R)-3-[(4-bromophenyl)methyl]-4-hydroxybutanoate
CID 157153088
tert-butyl 3-(1-hydroxypropan-2-ylamino)butanoate
CID 110012338
tert-butyl N-(1-isocyanopropan-2-yl)-N-methylcarbamate
CID 82658144
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl 4-hydroxy-3-(oxomethylamino)butanoate;fermium
CID 163370403
tert-butyl 3-ethylheptanoate
CID 545580
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
(2R)-2-ethyl-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 12602165

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate?
The IUPAC name of tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate (CID 159582225) is tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate.
What is the SMILES notation for tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate?
The canonical SMILES for tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate is [C-]#[N+]C[C@@H](CO)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate?
The InChIKey is MJDWUOWDKGANCB-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)5-8(7-12)6-11-4/h8,12H,5-7H2,1-3H3/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate?
tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate has a molecular weight of 199.25 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(hydroxymethyl)-4-isocyanobutanoate is sourced from PubChem (CID 159582225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).