N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide

C20H29N3O4 — CID 67781441

IUPACN-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
SMILESCC(C)CC(N1CC[C@H](O)C1)N(C)C(=O)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H29N3O4/c1-13(2)8-19(23-7-6-15(24)11-23)22(3)20(26)10-14-4-5-17-16(9-14)21-18(25)12-27-17/h4-5,9,13,15,19,24H,6-8,10-12H2,1-3H3,(H,21,25)/t15-,19?/m0/s1
InChIKeyWFHNWXRETYQKSN-FUKCDUGKSA-N
MW375.47 g/mol
LogP1.46
Rot. Bonds6

About N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide

N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide (PubChem CID 67781441) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
PubChem CID67781441
Molecular FormulaC20H29N3O4
Molecular Weight375.47 g/mol
Exact Mass375.22
IUPAC NameN-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
SMILESCC(C)CC(N1CC[C@H](O)C1)N(C)C(=O)Cc1ccc2c(c1)NC(=O)CO2
InChIInChI=1S/C20H29N3O4/c1-13(2)8-19(23-7-6-15(24)11-23)22(3)20(26)10-14-4-5-17-16(9-14)21-18(25)12-27-17/h4-5,9,13,15,19,24H,6-8,10-12H2,1-3H3,(H,21,25)/t15-,19?/m0/s1
InChIKeyWFHNWXRETYQKSN-FUKCDUGKSA-N
XLogP1.46
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(1-methyl-2-oxo-3H-benzimidazol-5-yl)acetamide
CID 67782126
N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)-N-phenylacetamide
CID 110770301
N-benzyl-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 59802705
N-[(1S)-1-cyclohexylethyl]-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 59802870
N-[(1R)-1-cyclohexylethyl]-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 59802886
6-(3-chloro-2-oxopropyl)-4H-1,4-benzoxazin-3-one
CID 140510759
6-(2-oxo-2-piperidin-1-ylethyl)-4H-1,4-benzoxazin-3-one
CID 59802876
2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetohydrazide
CID 19002730
4-methyl-2-[[(3-oxo-4H-1,4-benzoxazin-6-yl)methylamino]methyl]pentanoic acid
CID 122128015
6-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-oxoethyl]-4H-1,4-benzoxazin-3-one
CID 110801707
1-methyl-1-(4-methylpentan-2-yl)-3-[1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]urea
CID 71892905
N,2-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 118138222

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
The IUPAC name of N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide (CID 67781441) is N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide.
What is the SMILES notation for N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
The canonical SMILES for N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide is CC(C)CC(N1CC[C@H](O)C1)N(C)C(=O)Cc1ccc2c(c1)NC(=O)CO2.
What is the InChIKey of N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
The InChIKey is WFHNWXRETYQKSN-FUKCDUGKSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-13(2)8-19(23-7-6-15(24)11-23)22(3)20(26)10-14-4-5-17-16(9-14)21-18(25)12-27-17/h4-5,9,13,15,19,24H,6-8,10-12H2,1-3H3,(H,21,25)/t15-,19?/m0/s1.
What are the key properties of N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide?
N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide has a molecular weight of 375.47 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylbutyl]-N-methyl-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide is sourced from PubChem (CID 67781441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).