[(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate

C14H21NO2 — CID 15268436

IUPAC[(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate
SMILESC=CCN(CC=C)[C@@H]1C=C[C@H](OC(C)=O)CC1
InChIInChI=1S/C14H21NO2/c1-4-10-15(11-5-2)13-6-8-14(9-7-13)17-12(3)16/h4-6,8,13-14H,1-2,7,9-11H2,3H3/t13-,14+/m1/s1
InChIKeyPPZISBBSEQRSGL-KGLIPLIRSA-N
MW235.33 g/mol
LogP2.31
Rot. Bonds6

About [(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate

[(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate (PubChem CID 15268436) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is [(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate.

Molecular Properties

Compound Name[(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate
PubChem CID15268436
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name[(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate
SMILESC=CCN(CC=C)[C@@H]1C=C[C@H](OC(C)=O)CC1
InChIInChI=1S/C14H21NO2/c1-4-10-15(11-5-2)13-6-8-14(9-7-13)17-12(3)16/h4-6,8,13-14H,1-2,7,9-11H2,3H3/t13-,14+/m1/s1
InChIKeyPPZISBBSEQRSGL-KGLIPLIRSA-N
XLogP2.31
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,4R)-N,N-diethyl-4-methoxycyclohex-2-en-1-amine
CID 13214893
(1S,4R)-N,N-diethyl-4-methoxycyclohex-2-en-1-amine
CID 134900687
[(1S,4R)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 639483
[(1R,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 22298161
[(1R,4S)-4-piperidin-1-ylcyclopent-2-en-1-yl] acetate
CID 59511786
(4-Piperidin-1-ylcyclopent-2-en-1-yl) acetate
CID 68524236
trans-1-Acetoxy-4-azido-2-cyclohexene
CID 86590309
(4-Azidocyclohex-2-en-1-yl) acetate
CID 91442346
[(1R,4R)-4-azidocyclohex-2-en-1-yl] acetate
CID 123765836
[2-(Diethylamino)cyclohex-3-en-1-yl] acetate
CID 10560450
[(1R,4R)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 10656138
[(1S,4S)-4-(diethylamino)cyclohex-2-en-1-yl] acetate
CID 10680016

Frequently Asked Questions

What is the IUPAC name of [(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate?
The IUPAC name of [(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate (CID 15268436) is [(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate.
What is the SMILES notation for [(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate?
The canonical SMILES for [(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate is C=CCN(CC=C)[C@@H]1C=C[C@H](OC(C)=O)CC1.
What is the InChIKey of [(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate?
The InChIKey is PPZISBBSEQRSGL-KGLIPLIRSA-N. The full InChI is InChI=1S/C14H21NO2/c1-4-10-15(11-5-2)13-6-8-14(9-7-13)17-12(3)16/h4-6,8,13-14H,1-2,7,9-11H2,3H3/t13-,14+/m1/s1.
What are the key properties of [(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate?
[(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate has a molecular weight of 235.33 g/mol, XLogP of 2.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4S)-4-[bis(prop-2-enyl)amino]cyclohex-2-en-1-yl] acetate is sourced from PubChem (CID 15268436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).