6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

C17H23N3O3 — CID 34326521

IUPAC6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESC[C@H](N[C@H](C)C(=O)N1CCCC1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H23N3O3/c1-11(18-12(2)17(22)20-7-3-4-8-20)13-5-6-15-14(9-13)19-16(21)10-23-15/h5-6,9,11-12,18H,3-4,7-8,10H2,1-2H3,(H,19,21)/t11-,12+/m0/s1
InChIKeyNMDMAUJZYNTZNA-NWDGAFQWSA-N
MW317.39 g/mol
LogP1.68
Rot. Bonds4

About 6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one

6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (PubChem CID 34326521) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
PubChem CID34326521
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one
SMILESC[C@H](N[C@H](C)C(=O)N1CCCC1)c1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C17H23N3O3/c1-11(18-12(2)17(22)20-7-3-4-8-20)13-5-6-15-14(9-13)19-16(21)10-23-15/h5-6,9,11-12,18H,3-4,7-8,10H2,1-2H3,(H,19,21)/t11-,12+/m0/s1
InChIKeyNMDMAUJZYNTZNA-NWDGAFQWSA-N
XLogP1.68
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanoic acid
CID 61499457
N-ethyl-2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]propanamide
CID 43574158
(2S)-N-tert-butyl-2-[[(1R)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]propanamide
CID 34328305
6-[1-(but-3-yn-2-ylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 114415203
(2R)-2-[[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]amino]-N-[(2S)-pentan-2-yl]propanamide
CID 34331873
(4R)-4-methyl-N-[(1S)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]azepane-1-carboxamide
CID 95251768
6-[1-(cyclopentylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43200721
6-[1-(2-pyrrolidin-1-ylethylamino)ethyl]-4H-1,4-benzoxazin-3-one
CID 43203429
2-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylamino]acetic acid
CID 43135032
6-[(1R)-1-hydroxyethyl]-4H-1,4-benzoxazin-3-one
CID 47003494
N-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]prop-2-enamide
CID 166407009
6-[4-(2-methylpropanoyl)-1,4-diazepane-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 110806276

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one (CID 34326521) is 6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is C[C@H](N[C@H](C)C(=O)N1CCCC1)c1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of 6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is NMDMAUJZYNTZNA-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-11(18-12(2)17(22)20-7-3-4-8-20)13-5-6-15-14(9-13)19-16(21)10-23-15/h5-6,9,11-12,18H,3-4,7-8,10H2,1-2H3,(H,19,21)/t11-,12+/m0/s1.
What are the key properties of 6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one?
6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 317.39 g/mol, XLogP of 1.68, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-[[(2R)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]ethyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 34326521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).