(2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate

C15H24N2O3 — CID 123519688

IUPAC(2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate
SMILESCCC#CCC1CC1OC(=O)NC(C(N)=O)C(C)(C)C
InChIInChI=1S/C15H24N2O3/c1-5-6-7-8-10-9-11(10)20-14(19)17-12(13(16)18)15(2,3)4/h10-12H,5,8-9H2,1-4H3,(H2,16,18)(H,17,19)
InChIKeyGXJXCAOSHZLCTH-UHFFFAOYSA-N
MW280.37 g/mol
LogP1.80
Rot. Bonds4

About (2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate

(2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate (PubChem CID 123519688) has the molecular formula C15H24N2O3 and a molecular weight of 280.37 g/mol. Its IUPAC name is (2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate.

Molecular Properties

Compound Name(2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate
PubChem CID123519688
Molecular FormulaC15H24N2O3
Molecular Weight280.37 g/mol
Exact Mass280.18
IUPAC Name(2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate
SMILESCCC#CCC1CC1OC(=O)NC(C(N)=O)C(C)(C)C
InChIInChI=1S/C15H24N2O3/c1-5-6-7-8-10-9-11(10)20-14(19)17-12(13(16)18)15(2,3)4/h10-12H,5,8-9H2,1-4H3,(H2,16,18)(H,17,19)
InChIKeyGXJXCAOSHZLCTH-UHFFFAOYSA-N
XLogP1.80
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.37
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R,2R)-2-pent-2-ynylcyclopropyl] N-[(3S)-2-hydroxy-4,4-dimethylpent-1-en-3-yl]carbamate
CID 118186910
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoic acid;2-methylpropan-2-amine
CID 127255361
(2S)-2-[[(1R,2R)-2-(4-hydroxybutyl)cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 90058117
methyl N-[(2R)-1-amino-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 88576811
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-ynylcyclopropyl]oxycarbonylamino]butanoate
CID 140648092
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-(4-oxobutyl)cyclopropyl]oxycarbonylamino]butanoic acid
CID 90058118
(2S)-2-(carbamoylamino)-3,3-dimethylbutanamide
CID 130628762
2-[[2-(cyclopropylmethylamino)acetyl]amino]-3,3-dimethylbutanamide
CID 119778156
(2S)-3,3-dimethyl-2-[[(1R,2R)-2-pent-4-enylcyclopentyl]oxycarbonylamino]butanoic acid
CID 59287148
3,3-dimethyl-2-[(2-pent-4-enyl-3-bicyclo[3.1.1]heptanyl)oxycarbonylamino]butanoic acid
CID 123818101
(2S)-2-[[(1S,2R,3R,5S)-2-but-3-enyl-3-bicyclo[3.2.0]heptanyl]oxycarbonylamino]-3,3-dimethylbutanoic acid
CID 131996611
3,3-dimethyl-2-(propylamino)butanamide
CID 61325789

Frequently Asked Questions

What is the IUPAC name of (2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate?
The IUPAC name of (2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate (CID 123519688) is (2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate.
What is the SMILES notation for (2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate?
The canonical SMILES for (2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate is CCC#CCC1CC1OC(=O)NC(C(N)=O)C(C)(C)C.
What is the InChIKey of (2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate?
The InChIKey is GXJXCAOSHZLCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O3/c1-5-6-7-8-10-9-11(10)20-14(19)17-12(13(16)18)15(2,3)4/h10-12H,5,8-9H2,1-4H3,(H2,16,18)(H,17,19).
What are the key properties of (2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate?
(2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate has a molecular weight of 280.37 g/mol, XLogP of 1.80, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pent-2-ynylcyclopropyl) N-(1-amino-3,3-dimethyl-1-oxobutan-2-yl)carbamate is sourced from PubChem (CID 123519688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).