tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate

C9H13NO3 — CID 167012498

IUPACtert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate
SMILESC#C[C@H](C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H13NO3/c1-5-7(6-11)10-8(12)13-9(2,3)4/h1,6-7H,2-4H3,(H,10,12)/t7-/m1/s1
InChIKeyCAEXCUHAESEVTP-SSDOTTSWSA-N
MW183.21 g/mol
LogP0.71
Rot. Bonds2

About tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate

tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate (PubChem CID 167012498) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate
PubChem CID167012498
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nametert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate
SMILESC#C[C@H](C=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H13NO3/c1-5-7(6-11)10-8(12)13-9(2,3)4/h1,6-7H,2-4H3,(H,10,12)/t7-/m1/s1
InChIKeyCAEXCUHAESEVTP-SSDOTTSWSA-N
XLogP0.71
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-ynoic acid
CID 11790189
tert-butyl N-[(3S)-4-oxopent-1-yn-3-yl]carbamate
CID 126732212
tert-butyl N-[(3S)-pent-1-yn-3-yl]carbamate
CID 58241875
tert-butyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 545985
tert-butyl N-(3-oxopent-4-yn-2-yl)carbamate
CID 85365205
tert-butyl N-[(3S)-5-methylhex-1-yn-3-yl]carbamate
CID 45092127
tert-butyl N-[(2S)-1-[methoxy(methyl)amino]-1-oxobut-3-yn-2-yl]carbamate
CID 126732205
tert-butyl N-[(3R)-6-methylhept-1-yn-3-yl]carbamate
CID 129203415
tert-butyl N-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 87856844
tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoate
CID 87566513
2-[(2-methylpropan-2-yl)oxycarbonylamino]pent-4-ynoic acid
CID 3513171

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate (CID 167012498) is tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate is C#C[C@H](C=O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate?
The InChIKey is CAEXCUHAESEVTP-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5-7(6-11)10-8(12)13-9(2,3)4/h1,6-7H,2-4H3,(H,10,12)/t7-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate?
tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate has a molecular weight of 183.21 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-1-oxobut-3-yn-2-yl]carbamate is sourced from PubChem (CID 167012498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).