[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate

C14H20N2O4 — CID 174505578

IUPAC[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC(N)OC(=O)N1C=CC=CC=C1
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-12(17)10-11(15)19-13(18)16-8-6-4-5-7-9-16/h4-9,11H,10,15H2,1-3H3
InChIKeyJZQLHSMCDUNCEF-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.04
Rot. Bonds3

About [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate

[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate (PubChem CID 174505578) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate.

Molecular Properties

Compound Name[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate
PubChem CID174505578
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Name[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC(N)OC(=O)N1C=CC=CC=C1
InChIInChI=1S/C14H20N2O4/c1-14(2,3)20-12(17)10-11(15)19-13(18)16-8-6-4-5-7-9-16/h4-9,11H,10,15H2,1-3H3
InChIKeyJZQLHSMCDUNCEF-UHFFFAOYSA-N
XLogP2.04
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ditert-butyl (2S)-2-aminobutanedioate;ditert-butyl (2R)-2-aminobutanedioate
CID 163821206
tert-butyl 3,3-diaminopropanoate
CID 57031897
tert-butyl (3S)-3-amino-4,4-dihydroxybutanoate
CID 139456392
tert-butyl (3S)-3,4-diamino-4-oxobutanoate
CID 7019655
ditert-butyl (3S)-3-amino-2-oxopentanedioate
CID 175802480
1-O,3-O-ditert-butyl 2-O-methyl (1S,2R)-1-aminopropane-1,2,3-tricarboxylate
CID 10757845
[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] 6-nitrooxyhexanoate
CID 87615007
tert-butyl (3R)-3,4,4-trimethylpentanoate
CID 89006070
tert-butyl (3S)-3-amino-3-(2,6-difluorophenyl)propanoate
CID 155971124
3-[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]propane-1-sulfonic acid
CID 175590348
tert-butyl (3R)-3-aminohex-4-enoate
CID 2733827
tert-butyl (3S)-3-amino-5-fluoro-4-hydroxypentanoate
CID 88580512

Frequently Asked Questions

What is the IUPAC name of [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate?
The IUPAC name of [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate (CID 174505578) is [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate.
What is the SMILES notation for [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate?
The canonical SMILES for [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate is CC(C)(C)OC(=O)CC(N)OC(=O)N1C=CC=CC=C1.
What is the InChIKey of [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate?
The InChIKey is JZQLHSMCDUNCEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-14(2,3)20-12(17)10-11(15)19-13(18)16-8-6-4-5-7-9-16/h4-9,11H,10,15H2,1-3H3.
What are the key properties of [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate?
[1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate has a molecular weight of 280.32 g/mol, XLogP of 2.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-amino-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl] azepine-1-carboxylate is sourced from PubChem (CID 174505578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).