propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate

C18H29NO3 — CID 129398630

IUPACpropan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate
SMILESCC(C)OC(=O)C[C@@H]1CCCN(C(=O)CC2=CCCCC2)C1
InChIInChI=1S/C18H29NO3/c1-14(2)22-18(21)12-16-9-6-10-19(13-16)17(20)11-15-7-4-3-5-8-15/h7,14,16H,3-6,8-13H2,1-2H3/t16-/m0/s1
InChIKeySUPHPEUXYZNTKV-INIZCTEOSA-N
MW307.43 g/mol
LogP3.46
Rot. Bonds5

About propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate

propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate (PubChem CID 129398630) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate
PubChem CID129398630
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Namepropan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate
SMILESCC(C)OC(=O)C[C@@H]1CCCN(C(=O)CC2=CCCCC2)C1
InChIInChI=1S/C18H29NO3/c1-14(2)22-18(21)12-16-9-6-10-19(13-16)17(20)11-15-7-4-3-5-8-15/h7,14,16H,3-6,8-13H2,1-2H3/t16-/m0/s1
InChIKeySUPHPEUXYZNTKV-INIZCTEOSA-N
XLogP3.46
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.46
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

2-[[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]methylamino]acetic acid
CID 106813470
1-[2-(cyclohexen-1-yl)acetyl]-3-[(sulfamoylamino)methyl]piperidine
CID 63562908
(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidine-3-carboxylic acid
CID 81126342
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-(cyclohexen-1-yl)ethanone
CID 63563096
3-[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]-1-morpholin-4-ylpropan-1-one
CID 45229164
N-[[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]methyl]-2-(2-methoxyphenoxy)acetamide
CID 45236759
propan-2-yl 2-[(3S)-1-[(2S)-2,3-dihydro-1-benzofuran-2-carbonyl]piperidin-3-yl]acetate
CID 124617317
1-(4-chlorophenyl)-N-[[1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]methyl]cyclopropane-1-carboxamide
CID 45225489
2-[2-(cyclohexen-1-yl)ethylamino]-1-(3-methylpiperidin-1-yl)ethanone
CID 108993857
N-(5-chloro-2-methoxyphenyl)-3-[(3R)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]propanamide
CID 25477368
2-(cyclohexen-1-yl)-1-[3-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
CID 86768420
methyl 4-[2-(cyclohexen-1-yl)acetyl]morpholine-2-carboxylate
CID 78947765

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate (CID 129398630) is propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate is CC(C)OC(=O)C[C@@H]1CCCN(C(=O)CC2=CCCCC2)C1.
What is the InChIKey of propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate?
The InChIKey is SUPHPEUXYZNTKV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29NO3/c1-14(2)22-18(21)12-16-9-6-10-19(13-16)17(20)11-15-7-4-3-5-8-15/h7,14,16H,3-6,8-13H2,1-2H3/t16-/m0/s1.
What are the key properties of propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate?
propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate has a molecular weight of 307.43 g/mol, XLogP of 3.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3S)-1-[2-(cyclohexen-1-yl)acetyl]piperidin-3-yl]acetate is sourced from PubChem (CID 129398630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).