N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide

C9H12N2O2 — CID 130619927

IUPACN-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide
SMILESC#CCNC(=O)N1CCOC2CC21
InChIInChI=1S/C9H12N2O2/c1-2-3-10-9(12)11-4-5-13-8-6-7(8)11/h1,7-8H,3-6H2,(H,10,12)
InChIKeyJZNTVDWPJQEPQA-UHFFFAOYSA-N
MW180.21 g/mol
LogP-0.20
Rot. Bonds1

About N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide

N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide (PubChem CID 130619927) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide.

Molecular Properties

Compound NameN-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide
PubChem CID130619927
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC NameN-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide
SMILESC#CCNC(=O)N1CCOC2CC21
InChIInChI=1S/C9H12N2O2/c1-2-3-10-9(12)11-4-5-13-8-6-7(8)11/h1,7-8H,3-6H2,(H,10,12)
InChIKeyJZNTVDWPJQEPQA-UHFFFAOYSA-N
XLogP-0.20
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 130614788
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CID 61192237
1-(prop-2-ynylcarbamoyl)azepane-2-carboxylic acid
CID 64563682
N-[(3-fluorophenyl)methyl]-6-(methoxymethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 134074411
3-(1,3-dioxolan-2-yl)-N-prop-2-ynylpiperidine-1-carboxamide
CID 56553598
3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-2-hydroxypropanoic acid
CID 66165308
4-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)-3-hydroxy-3-methylbutanoic acid
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4-O-tert-butyl 6-O-ethyl (4aS,6S,7aS)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4,6-dicarboxylate
CID 124518408
N-(2-morpholin-4-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 71887228
(4aS,7aR)-N-(2-morpholin-4-ylethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carboxamide
CID 94555627
3-[(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)methyl]pentanoic acid
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Frequently Asked Questions

What is the IUPAC name of N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide?
The IUPAC name of N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide (CID 130619927) is N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide.
What is the SMILES notation for N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide?
The canonical SMILES for N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide is C#CCNC(=O)N1CCOC2CC21.
What is the InChIKey of N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide?
The InChIKey is JZNTVDWPJQEPQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-2-3-10-9(12)11-4-5-13-8-6-7(8)11/h1,7-8H,3-6H2,(H,10,12).
What are the key properties of N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide?
N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide has a molecular weight of 180.21 g/mol, XLogP of -0.20, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-prop-2-ynyl-2-oxa-5-azabicyclo[4.1.0]heptane-5-carboxamide is sourced from PubChem (CID 130619927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).