[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone

C18H23N3O2 — CID 638469

IUPAC[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone
SMILESO=C(N1CCC[C@H]1CNc1ccccc1)N1O[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C18H23N3O2/c22-18(21-15-8-10-17(23-21)11-9-15)20-12-4-7-16(20)13-19-14-5-2-1-3-6-14/h1-3,5-6,8,10,15-17,19H,4,7,9,11-13H2/t15-,16+,17+/m1/s1
InChIKeyPRCLLTBPXZRVKA-IKGGRYGDSA-N
MW313.40 g/mol
LogP3.02
Rot. Bonds3

About [(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone

[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone (PubChem CID 638469) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone.

Molecular Properties

Compound Name[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone
PubChem CID638469
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone
SMILESO=C(N1CCC[C@H]1CNc1ccccc1)N1O[C@H]2C=C[C@@H]1CC2
InChIInChI=1S/C18H23N3O2/c22-18(21-15-8-10-17(23-21)11-9-15)20-12-4-7-16(20)13-19-14-5-2-1-3-6-14/h1-3,5-6,8,10,15-17,19H,4,7,9,11-13H2/t15-,16+,17+/m1/s1
InChIKeyPRCLLTBPXZRVKA-IKGGRYGDSA-N
XLogP3.02
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.02
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

[2-(methoxymethyl)pyrrolidin-1-yl]-(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone
CID 14471861
[2-(fluoromethyl)pyrrolidin-1-yl]-(3-phenyloxaziridin-2-yl)methanone
CID 169211455
(2R)-2-[(3-fluoroanilino)methyl]pyrrolidine-1-carboxylic acid
CID 90464997
3-[(2S)-2-(anilinomethyl)pyrrolidine-1-carbonyl]-1H-quinoxalin-2-one
CID 68748124
N-[[1-(2,2-dimethylpropyl)pyrrolidin-2-yl]methyl]aniline
CID 58780771
2-[1-(2-anilinoacetyl)pyrrolidin-2-yl]acetic acid
CID 61372139
(2R)-2-amino-1-[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-4-(2-fluorophenyl)butan-1-one
CID 140522783
2-anilino-1-(2-benzylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119701682
N-(1,3-dioxan-2-ylmethyl)aniline
CID 102849692
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone?
The IUPAC name of [(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone (CID 638469) is [(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone.
What is the SMILES notation for [(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone?
The canonical SMILES for [(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone is O=C(N1CCC[C@H]1CNc1ccccc1)N1O[C@H]2C=C[C@@H]1CC2.
What is the InChIKey of [(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone?
The InChIKey is PRCLLTBPXZRVKA-IKGGRYGDSA-N. The full InChI is InChI=1S/C18H23N3O2/c22-18(21-15-8-10-17(23-21)11-9-15)20-12-4-7-16(20)13-19-14-5-2-1-3-6-14/h1-3,5-6,8,10,15-17,19H,4,7,9,11-13H2/t15-,16+,17+/m1/s1.
What are the key properties of [(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone?
[(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(anilinomethyl)pyrrolidin-1-yl]-[(1R,4S)-2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl]methanone is sourced from PubChem (CID 638469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).