tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid

C9H17NO3 — CID 71627468

IUPACtert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid
SMILESC=C[C@@H](CO)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-5-7(6-11)10(8(12)13)9(2,3)4/h5,7,11H,1,6H2,2-4H3,(H,12,13)/t7-/m0/s1
InChIKeyCMEOJPLYRSBFLG-ZETCQYMHSA-N
MW187.24 g/mol
LogP1.31
Rot. Bonds3

About tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid

tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid (PubChem CID 71627468) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid
PubChem CID71627468
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Nametert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid
SMILESC=C[C@@H](CO)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C9H17NO3/c1-5-7(6-11)10(8(12)13)9(2,3)4/h5,7,11H,1,6H2,2-4H3,(H,12,13)/t7-/m0/s1
InChIKeyCMEOJPLYRSBFLG-ZETCQYMHSA-N
XLogP1.31
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 11095619
tert-butyl 2-(hydroxymethyl)-2-methyl-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 129987599
(S)-Tert-butyl 2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 11790194
tert-butyl-[(E)-4-fluoro-1-hydroxybut-3-en-2-yl]carbamic acid
CID 121226733
tert-butyl 4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate
CID 18410293
tert-butyl (4S)-4-(hydroxymethyl)-2,2-dimethyl-4H-1,3-oxazine-3-carboxylate
CID 70152627
tert-butyl-[(2R)-1-hydroxybut-3-en-2-yl]carbamic acid
CID 71627446
tert-Butyl (2R)-2-(hydroxymethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 86627373
tert-butyl N-[(2S)-1-hydroxybut-3-en-2-yl]-N-[(1S)-1-iodopropyl]carbamate
CID 88577439
1-Hydroxypent-4-en-2-yl(prop-2-enyl)carbamic acid
CID 89312299
tert-butyl-[(2R)-1-hydroxypent-4-en-2-yl]carbamic acid
CID 89414329
Tert-butyl(1-hydroxypent-4-en-2-yl)carbamic acid
CID 89414330

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid (CID 71627468) is tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid is C=C[C@@H](CO)N(C(=O)O)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid?
The InChIKey is CMEOJPLYRSBFLG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H17NO3/c1-5-7(6-11)10(8(12)13)9(2,3)4/h5,7,11H,1,6H2,2-4H3,(H,12,13)/t7-/m0/s1.
What are the key properties of tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid?
tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid has a molecular weight of 187.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S)-1-hydroxybut-3-en-2-yl]carbamic acid is sourced from PubChem (CID 71627468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).