1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one

C17H28N2O2 — CID 98233747

IUPAC1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC(NC[C@@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C17H28N2O2/c1-21-9-6-17(20)19-7-4-16(5-8-19)18-12-15-11-13-2-3-14(15)10-13/h2-3,13-16,18H,4-12H2,1H3/t13-,14-,15-/m0/s1
InChIKeyVKGTVZVOJQEADY-KKUMJFAQSA-N
MW292.42 g/mol
LogP1.82
Rot. Bonds6

About 1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one

1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one (PubChem CID 98233747) has the molecular formula C17H28N2O2 and a molecular weight of 292.42 g/mol. Its IUPAC name is 1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one
PubChem CID98233747
Molecular FormulaC17H28N2O2
Molecular Weight292.42 g/mol
Exact Mass292.22
IUPAC Name1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC(NC[C@@H]2C[C@H]3C=C[C@H]2C3)CC1
InChIInChI=1S/C17H28N2O2/c1-21-9-6-17(20)19-7-4-16(5-8-19)18-12-15-11-13-2-3-14(15)10-13/h2-3,13-16,18H,4-12H2,1H3/t13-,14-,15-/m0/s1
InChIKeyVKGTVZVOJQEADY-KKUMJFAQSA-N
XLogP1.82
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.42
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methyl]-1-methylpiperidin-4-amine
CID 124527653
3-methoxy-1-[4-[(4-methylcyclohexyl)methylamino]piperidin-1-yl]propan-1-one
CID 75436334
N-(2-bicyclo[2.2.1]hept-5-enylmethyl)-1-tert-butylpiperidin-4-amine
CID 54866698
[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-(2-fluorophenyl)methanone
CID 98220392
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-4-methoxybutan-1-one;hydrochloride
CID 119622312
2-bicyclo[2.2.1]hept-5-enylmethyl 3-methoxypropanoate
CID 151716584
1-[3-(ethylamino)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 165440296
N-[[(2R)-2-bicyclo[2.2.1]hept-5-enyl]methyl]acetamide
CID 130645148
2-chloro-N-[1-(3-methoxypropanoyl)piperidin-4-yl]propanamide
CID 108566430
1-[4-[[3-(4-fluorophenyl)cyclobutyl]amino]piperidin-1-yl]-3-methoxypropan-1-one
CID 75502753
2-[1-(3-methoxypropanoyl)piperidin-4-yl]oxyacetic acid
CID 63869728
N-[1-(3-chloropropanoyl)piperidin-4-yl]-3-methoxypropanamide
CID 108562169

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one (CID 98233747) is 1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC(NC[C@@H]2C[C@H]3C=C[C@H]2C3)CC1.
What is the InChIKey of 1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one?
The InChIKey is VKGTVZVOJQEADY-KKUMJFAQSA-N. The full InChI is InChI=1S/C17H28N2O2/c1-21-9-6-17(20)19-7-4-16(5-8-19)18-12-15-11-13-2-3-14(15)10-13/h2-3,13-16,18H,4-12H2,1H3/t13-,14-,15-/m0/s1.
What are the key properties of 1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one?
1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 292.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]methylamino]piperidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 98233747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).