2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid

C21H29N3O5 — CID 170625528

IUPAC2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid
SMILESCCCC(C(=O)NC=O)N1CCOc2c(C3CCN(CC(=O)O)CC3)cccc21
InChIInChI=1S/C21H29N3O5/c1-2-4-18(21(28)22-14-25)24-11-12-29-20-16(5-3-6-17(20)24)15-7-9-23(10-8-15)13-19(26)27/h3,5-6,14-15,18H,2,4,7-13H2,1H3,(H,26,27)(H,22,25,28)
InChIKeyGQYPOXNQZXNEND-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.59
Rot. Bonds8

About 2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid

2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid (PubChem CID 170625528) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid
PubChem CID170625528
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid
SMILESCCCC(C(=O)NC=O)N1CCOc2c(C3CCN(CC(=O)O)CC3)cccc21
InChIInChI=1S/C21H29N3O5/c1-2-4-18(21(28)22-14-25)24-11-12-29-20-16(5-3-6-17(20)24)15-7-9-23(10-8-15)13-19(26)27/h3,5-6,14-15,18H,2,4,7-13H2,1H3,(H,26,27)(H,22,25,28)
InChIKeyGQYPOXNQZXNEND-UHFFFAOYSA-N
XLogP1.59
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-chlorophenyl)piperidin-1-yl]acetic acid
CID 82131899
2-[4-[4-(1-oxopentan-2-ylamino)phenyl]piperidin-1-yl]acetic acid
CID 177364484
ethane;N-formyl-2-(2-oxo-6-piperidin-4-ylbenzo[cd]indol-1-yl)pentanamide
CID 167471306
2-(4-aminopiperidin-1-yl)-N-(1-phenylbutyl)acetamide
CID 79322712
2-[4-(hydroxymethyl)piperidin-1-yl]-N-(1-phenylbutyl)acetamide
CID 110891594
2-[2-[[(1-ethylpyrrolidin-3-yl)methylamino]methyl]phenyl]acetic acid
CID 115461655
4-[(2R)-2-aminopentanoyl]-2,3-dihydro-1,4-benzoxazine-8-carboxylic acid
CID 103871152
2-[4-(4-amino-2-fluorophenyl)piperidin-1-yl]acetic acid
CID 156798431
2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]pentanoic acid
CID 163915951
12-ethyl-4-oxa-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
CID 177208371
2-(2,3-dihydroindol-1-yl)pentanoic acid
CID 21135037
2-[4-(3-methoxyphenyl)piperidin-1-yl]acetic acid
CID 18184335

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid (CID 170625528) is 2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid is CCCC(C(=O)NC=O)N1CCOc2c(C3CCN(CC(=O)O)CC3)cccc21.
What is the InChIKey of 2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid?
The InChIKey is GQYPOXNQZXNEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-2-4-18(21(28)22-14-25)24-11-12-29-20-16(5-3-6-17(20)24)15-7-9-23(10-8-15)13-19(26)27/h3,5-6,14-15,18H,2,4,7-13H2,1H3,(H,26,27)(H,22,25,28).
What are the key properties of 2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid?
2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid has a molecular weight of 403.48 g/mol, XLogP of 1.59, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1-formamido-1-oxopentan-2-yl)-2,3-dihydro-1,4-benzoxazin-8-yl]piperidin-1-yl]acetic acid is sourced from PubChem (CID 170625528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).