ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate

C10H16N2O4 — CID 7004152

IUPACethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate
SMILESCCOC(=O)C(=O)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C10H16N2O4/c1-2-16-10(15)9(14)12-7-5-3-4-6-11-8(7)13/h7H,2-6H2,1H3,(H,11,13)(H,12,14)/t7-/m1/s1
InChIKeyGKEKFIBFFYCETK-SSDOTTSWSA-N
MW228.25 g/mol
LogP-0.67
Rot. Bonds2

About ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate

ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate (PubChem CID 7004152) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate
PubChem CID7004152
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Nameethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate
SMILESCCOC(=O)C(=O)N[C@@H]1CCCCNC1=O
InChIInChI=1S/C10H16N2O4/c1-2-16-10(15)9(14)12-7-5-3-4-6-11-8(7)13/h7H,2-6H2,1H3,(H,11,13)(H,12,14)/t7-/m1/s1
InChIKeyGKEKFIBFFYCETK-SSDOTTSWSA-N
XLogP-0.67
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl N-[(3R)-2-oxoazepan-3-yl]carbamate
CID 10821898
(2-oxoazepan-3-yl)carbamic acid
CID 18612606
ethyl (E)-2-cyano-3-[[(3S)-2-oxoazepan-3-yl]amino]prop-2-enoate
CID 28924106
cyclopropylmethyl N-(2-oxoazepan-3-yl)carbamate
CID 18451911
2,2-dimethyl-N-[(3S)-2-oxoazepan-3-yl]butanamide
CID 11322108
(2S)-2-amino-N-(2-oxoazepan-3-yl)pentanamide
CID 107568483
3-amino-2,2-dimethyl-N-(2-oxoazepan-3-yl)propanamide
CID 81490080
1-decyl-3-[(3S)-2-oxoazepan-3-yl]urea
CID 11392789
N-[(3S)-2-oxoazepan-3-yl]octadecanamide
CID 11246417
(2R)-2-(2-ethoxyethoxy)-N-[(3R)-2-oxoazepan-3-yl]propanamide
CID 94646376
N-(2-oxopiperidin-3-yl)butanamide
CID 62054699
ethyl 3-[(2-oxoazepan-3-yl)carbamoylamino]benzoate
CID 54104528

Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate?
The IUPAC name of ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate (CID 7004152) is ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate.
What is the SMILES notation for ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate?
The canonical SMILES for ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate is CCOC(=O)C(=O)N[C@@H]1CCCCNC1=O.
What is the InChIKey of ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate?
The InChIKey is GKEKFIBFFYCETK-SSDOTTSWSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-2-16-10(15)9(14)12-7-5-3-4-6-11-8(7)13/h7H,2-6H2,1H3,(H,11,13)(H,12,14)/t7-/m1/s1.
What are the key properties of ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate?
ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate has a molecular weight of 228.25 g/mol, XLogP of -0.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-2-[[(3R)-2-oxoazepan-3-yl]amino]acetate is sourced from PubChem (CID 7004152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).