CID 101452840

C14H22NO3 — CID 101452840

IUPAC—
SMILESC#C[C@@H](C)OC(=O)C1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C14H22NO3/c1-7-10(2)18-12(16)11-8-13(3,4)15(17)14(5,6)9-11/h1,10-11H,8-9H2,2-6H3/t10-/m1/s1
InChIKeyPEWQGXCTQNVEBS-SNVBAGLBSA-N
MW252.33 g/mol
LogP2.17
Rot. Bonds2

About CID 101452840

CID 101452840 (PubChem CID 101452840) has the molecular formula C14H22NO3 and a molecular weight of 252.33 g/mol.

Molecular Properties

Compound NameCID 101452840
PubChem CID101452840
Molecular FormulaC14H22NO3
Molecular Weight252.33 g/mol
Exact Mass252.16
IUPAC Name—
SMILESC#C[C@@H](C)OC(=O)C1CC(C)(C)N([O])C(C)(C)C1
InChIInChI=1S/C14H22NO3/c1-7-10(2)18-12(16)11-8-13(3,4)15(17)14(5,6)9-11/h1,10-11H,8-9H2,2-6H3/t10-/m1/s1
InChIKeyPEWQGXCTQNVEBS-SNVBAGLBSA-N
XLogP2.17
TPSA49.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.33
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

but-3-yn-2-yl cyclobutanecarboxylate
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but-3-yn-2-yl 2-methylcyclopropane-1-carboxylate
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CID 16723395
4-Carboxylate-2,2,6,6-tetramethylpiperidine-N-oxyl
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CID 177426627
CID 177426627
but-3-yn-2-yl 2-methylcyclopentane-1-carboxylate
CID 131002700
but-3-yn-2-yl carbonofluoridate
CID 126746139
propan-2-yl 3,3-difluorocyclobutane-1-carboxylate
CID 131200165
CID 58434340
CID 58434340
methyl 1-hydroxy-2,2,6,6-tetramethylpiperidine-4-carboxylate
CID 3367709
CID 102063381
CID 102063381
1-cyanoethyl cyclopentanecarboxylate
CID 83695105

Frequently Asked Questions

What is the IUPAC name of CID 101452840?
The IUPAC name of CID 101452840 (CID 101452840) is not available.
What is the SMILES notation for CID 101452840?
The canonical SMILES for CID 101452840 is C#C[C@@H](C)OC(=O)C1CC(C)(C)N([O])C(C)(C)C1.
What is the InChIKey of CID 101452840?
The InChIKey is PEWQGXCTQNVEBS-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H22NO3/c1-7-10(2)18-12(16)11-8-13(3,4)15(17)14(5,6)9-11/h1,10-11H,8-9H2,2-6H3/t10-/m1/s1.
What are the key properties of CID 101452840?
CID 101452840 has a molecular weight of 252.33 g/mol, XLogP of 2.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 101452840 is sourced from PubChem (CID 101452840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).