tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate

C17H27NO3 — CID 170711184

IUPACtert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate
SMILESC#CC1CC(C(=O)N(C)C(C(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C17H27NO3/c1-8-12-9-13(10-12)15(19)18(7)14(11(2)3)16(20)21-17(4,5)6/h1,11-14H,9-10H2,2-7H3
InChIKeyQJCQZXVPLZADGR-UHFFFAOYSA-N
MW293.41 g/mol
LogP2.47
Rot. Bonds4

About tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate

tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate (PubChem CID 170711184) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate
PubChem CID170711184
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Nametert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate
SMILESC#CC1CC(C(=O)N(C)C(C(=O)OC(C)(C)C)C(C)C)C1
InChIInChI=1S/C17H27NO3/c1-8-12-9-13(10-12)15(19)18(7)14(11(2)3)16(20)21-17(4,5)6/h1,11-14H,9-10H2,2-7H3
InChIKeyQJCQZXVPLZADGR-UHFFFAOYSA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate (CID 170711184) is tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate is C#CC1CC(C(=O)N(C)C(C(=O)OC(C)(C)C)C(C)C)C1.
What is the InChIKey of tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate?
The InChIKey is QJCQZXVPLZADGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO3/c1-8-12-9-13(10-12)15(19)18(7)14(11(2)3)16(20)21-17(4,5)6/h1,11-14H,9-10H2,2-7H3.
What are the key properties of tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate has a molecular weight of 293.41 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-ethynylcyclobutanecarbonyl)-methylamino]-3-methylbutanoate is sourced from PubChem (CID 170711184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).