[(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone

C17H27NO2 — CID 95142556

IUPAC[(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESC=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CC[C@H](COC)C1)C2
InChIInChI=1S/C17H27NO2/c1-12-16(2,3)14-5-7-17(12,9-14)15(19)18-8-6-13(10-18)11-20-4/h13-14H,1,5-11H2,2-4H3/t13-,14-,17-/m0/s1
InChIKeyJWBCRQBDINGLPP-ZQIUZPCESA-N
MW277.41 g/mol
LogP2.86
Rot. Bonds3

About [(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone

[(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 95142556) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is [(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID95142556
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name[(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESC=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CC[C@H](COC)C1)C2
InChIInChI=1S/C17H27NO2/c1-12-16(2,3)14-5-7-17(12,9-14)15(19)18-8-6-13(10-18)11-20-4/h13-14H,1,5-11H2,2-4H3/t13-,14-,17-/m0/s1
InChIKeyJWBCRQBDINGLPP-ZQIUZPCESA-N
XLogP2.86
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-1-[(1R,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]piperidine-3-carbonitrile
CID 98299912
[(1R,4R)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-(4-phenylpiperazin-1-yl)methanone
CID 7366977
6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl-[(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]methanone
CID 56893919
(4-ethylpiperidin-4-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 64597488
[3-(methoxymethyl)pyrrolidin-1-yl]-(3-methylpiperidin-3-yl)methanone
CID 64598501
[1-(aminomethyl)-3-methylcyclobutyl]-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 80598306
3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 131747487
(4-amino-3-methyloxolan-3-yl)-[3-(methoxymethyl)pyrrolidin-1-yl]methanone
CID 66263900
(E)-4-[(3R)-3-(methoxymethyl)pyrrolidin-1-yl]-4-oxobut-2-enoic acid
CID 129370986
(1-aminocyclobutyl)-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106586736
2-bromo-1-[3-(methoxymethyl)pyrrolidin-1-yl]-2-methylpropan-1-one
CID 114328777
[3-(methoxymethyl)piperidin-1-yl]-(3-methylpyrrolidin-3-yl)methanone;hydrochloride
CID 119781751

Frequently Asked Questions

What is the IUPAC name of [(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 95142556) is [(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone is C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)N1CC[C@H](COC)C1)C2.
What is the InChIKey of [(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is JWBCRQBDINGLPP-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H27NO2/c1-12-16(2,3)14-5-7-17(12,9-14)15(19)18-8-6-13(10-18)11-20-4/h13-14H,1,5-11H2,2-4H3/t13-,14-,17-/m0/s1.
What are the key properties of [(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone?
[(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 277.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S)-3,3-dimethyl-2-methylidene-1-bicyclo[2.2.1]heptanyl]-[(3S)-3-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 95142556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).