(1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide

C10H14N2O — CID 166441259

IUPAC(1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide
SMILESC#CCNC(=O)[C@H]1CC=CC[C@@H]1N
InChIInChI=1S/C10H14N2O/c1-2-7-12-10(13)8-5-3-4-6-9(8)11/h1,3-4,8-9H,5-7,11H2,(H,12,13)/t8-,9-/m0/s1
InChIKeyNEDICQSSTIUGAA-IUCAKERBSA-N
MW178.23 g/mol
LogP0.03
Rot. Bonds2

About (1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide

(1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide (PubChem CID 166441259) has the molecular formula C10H14N2O and a molecular weight of 178.23 g/mol. Its IUPAC name is (1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide
PubChem CID166441259
Molecular FormulaC10H14N2O
Molecular Weight178.23 g/mol
Exact Mass178.11
IUPAC Name(1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide
SMILESC#CCNC(=O)[C@H]1CC=CC[C@@H]1N
InChIInChI=1S/C10H14N2O/c1-2-7-12-10(13)8-5-3-4-6-9(8)11/h1,3-4,8-9H,5-7,11H2,(H,12,13)/t8-,9-/m0/s1
InChIKeyNEDICQSSTIUGAA-IUCAKERBSA-N
XLogP0.03
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.23
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

7-Azabicyclo[4.2.0]oct-3-en-8-one
CID 300278
Rac-(1r,6s)-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 6932379
(1R,6S)-7-azabicyclo[4.2.0]oct-3-en-8-one
CID 6932382
N-cyclohexyl-2-[(1R)-cyclopent-2-en-1-yl]acetamide
CID 39969360
(1S)-N-cycloheptylcyclohex-3-ene-1-carboxamide
CID 51926176
N-(2-fluoroethyl)cyclohex-3-ene-1-carboxamide
CID 130701915
(2S,3R)-3-amino-N-prop-2-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 166441037
(1S,6R)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide
CID 166441114
(2R,3S)-3-amino-N-prop-2-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 166441345
3-amino-N-prop-2-ynylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 166441480
rac-(1R,6R)-6-[(4,4,4-trifluorobutanoyl)amino]cyclohex-3-ene-1-carboxamide
CID 122572171
N-(1-fluoropropan-2-yl)cyclohex-3-ene-1-carboxamide
CID 130611470

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide?
The IUPAC name of (1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide (CID 166441259) is (1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide.
What is the SMILES notation for (1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide?
The canonical SMILES for (1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide is C#CCNC(=O)[C@H]1CC=CC[C@@H]1N.
What is the InChIKey of (1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide?
The InChIKey is NEDICQSSTIUGAA-IUCAKERBSA-N. The full InChI is InChI=1S/C10H14N2O/c1-2-7-12-10(13)8-5-3-4-6-9(8)11/h1,3-4,8-9H,5-7,11H2,(H,12,13)/t8-,9-/m0/s1.
What are the key properties of (1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide?
(1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide has a molecular weight of 178.23 g/mol, XLogP of 0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-6-amino-N-prop-2-ynylcyclohex-3-ene-1-carboxamide is sourced from PubChem (CID 166441259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).