2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

C17H23N3O2 — CID 72919963

IUPAC2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESN[C@H]1CN(CC(=O)N2CCOc3ccccc32)C[C@@H]1C1CC1
InChIInChI=1S/C17H23N3O2/c18-14-10-19(9-13(14)12-5-6-12)11-17(21)20-7-8-22-16-4-2-1-3-15(16)20/h1-4,12-14H,5-11,18H2/t13-,14+/m1/s1
InChIKeyPZLCPBCDBLTNMR-KGLIPLIRSA-N
MW301.39 g/mol
LogP1.08
Rot. Bonds3

About 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone

2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (PubChem CID 72919963) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.

Molecular Properties

Compound Name2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
PubChem CID72919963
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
SMILESN[C@H]1CN(CC(=O)N2CCOc3ccccc32)C[C@@H]1C1CC1
InChIInChI=1S/C17H23N3O2/c18-14-10-19(9-13(14)12-5-6-12)11-17(21)20-7-8-22-16-4-2-1-3-15(16)20/h1-4,12-14H,5-11,18H2/t13-,14+/m1/s1
InChIKeyPZLCPBCDBLTNMR-KGLIPLIRSA-N
XLogP1.08
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 155911512
2-[(4aR,8aS)-2,3,4,4a,5,7,8,8a-octahydro-1H-1,6-naphthyridin-6-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 154564468
2-(1,4-diazepan-1-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 62838358
methyl 2-[[(1R,6S,8R)-3-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3-azabicyclo[4.2.0]octane-8-carbonyl]amino]acetate
CID 170507636
(3aS,7aS)-2-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 98412866
2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-morpholin-4-ylethanone
CID 72900917
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3S,4R)-3-hydroxy-4-(quinolin-4-ylmethyl)pyrrolidin-1-yl]ethanone
CID 135110096
(1R,2S,8S,9S)-11-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164700013
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-[(3R,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]ethanone
CID 135090180
3-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one;dihydrochloride
CID 154897485
1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-piperidin-4-ylethanone
CID 61260164
2-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 154570247

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The IUPAC name of 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone (CID 72919963) is 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone.
What is the SMILES notation for 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The canonical SMILES for 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is N[C@H]1CN(CC(=O)N2CCOc3ccccc32)C[C@@H]1C1CC1.
What is the InChIKey of 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
The InChIKey is PZLCPBCDBLTNMR-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23N3O2/c18-14-10-19(9-13(14)12-5-6-12)11-17(21)20-7-8-22-16-4-2-1-3-15(16)20/h1-4,12-14H,5-11,18H2/t13-,14+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone?
2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone has a molecular weight of 301.39 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-amino-4-cyclopropylpyrrolidin-1-yl]-1-(2,3-dihydro-1,4-benzoxazin-4-yl)ethanone is sourced from PubChem (CID 72919963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).