trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate

C16H24O4 — CID 57093538

IUPACtrans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate
SMILESCCCOC(=O)C#C[C@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C16H24O4/c1-7-10-19-12(17)9-8-11-13(16(11,5)6)14(18)20-15(2,3)4/h11,13H,7,10H2,1-6H3/t11-,13-/m0/s1
InChIKeySHPBHFNYPRAGJX-AAEUAGOBSA-N
MW280.36 g/mol
LogP2.56
Rot. Bonds3

About trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate

trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate (PubChem CID 57093538) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate
PubChem CID57093538
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Nametrans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate
SMILESCCCOC(=O)C#C[C@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C
InChIInChI=1S/C16H24O4/c1-7-10-19-12(17)9-8-11-13(16(11,5)6)14(18)20-15(2,3)4/h11,13H,7,10H2,1-6H3/t11-,13-/m0/s1
InChIKeySHPBHFNYPRAGJX-AAEUAGOBSA-N
XLogP2.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1S,3R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropyl]prop-2-ynoic acid
CID 13093787
cis-(1R,3S)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]cyclopropane-1-carboxylic acid
CID 13041627
2-O-tert-butyl 1-O-methyl 3,3-dimethylcyclopropane-1,2-dicarboxylate
CID 13041622
2,2-dimethyl-3-propoxycarbonylcyclopropane-1-carboxylic acid
CID 90905130
4-O-tert-butyl 1-O-propyl cyclohexane-1,4-dicarboxylate
CID 66983945
trans-tert-butyl (1R,3S)-3-(3-butoxy-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 57264355
tert-butyl 3-(hydroxymethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 23073800
tert-butyl 2,2-dimethyl-3-(propanoyloxymethyl)cyclopropane-1-carboxylate
CID 67120937
propyl but-2-ynoate
CID 22481182
cis-(1R,3S)-3-(3-butoxy-3-oxoprop-1-ynyl)-1-tert-butyl-2,2-dimethylcyclopropane-1-carboxylic acid
CID 18599621
tert-butyl 2,2-dimethyl-3-[(E)-4-oxobut-1-enyl]cyclopropane-1-carboxylate
CID 87195750
dipropyl 1,4-dimethylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141232438

Frequently Asked Questions

What is the IUPAC name of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate?
The IUPAC name of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate (CID 57093538) is trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate.
What is the SMILES notation for trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate?
The canonical SMILES for trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate is CCCOC(=O)C#C[C@H]1[C@@H](C(=O)OC(C)(C)C)C1(C)C.
What is the InChIKey of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate?
The InChIKey is SHPBHFNYPRAGJX-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H24O4/c1-7-10-19-12(17)9-8-11-13(16(11,5)6)14(18)20-15(2,3)4/h11,13H,7,10H2,1-6H3/t11-,13-/m0/s1.
What are the key properties of trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate?
trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate has a molecular weight of 280.36 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-tert-butyl (1R,3S)-2,2-dimethyl-3-(3-oxo-3-propoxyprop-1-ynyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 57093538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).