ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate

C13H24N2O3 — CID 63927435

IUPACethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate
SMILESCCOC(=O)C(N)(CN1CCCOCC1)C1CC1
InChIInChI=1S/C13H24N2O3/c1-2-18-12(16)13(14,11-4-5-11)10-15-6-3-8-17-9-7-15/h11H,2-10,14H2,1H3
InChIKeyGATIKPNZVNXABX-UHFFFAOYSA-N
MW256.35 g/mol
LogP0.38
Rot. Bonds5

About ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate

ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate (PubChem CID 63927435) has the molecular formula C13H24N2O3 and a molecular weight of 256.35 g/mol. Its IUPAC name is ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate
PubChem CID63927435
Molecular FormulaC13H24N2O3
Molecular Weight256.35 g/mol
Exact Mass256.18
IUPAC Nameethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate
SMILESCCOC(=O)C(N)(CN1CCCOCC1)C1CC1
InChIInChI=1S/C13H24N2O3/c1-2-18-12(16)13(14,11-4-5-11)10-15-6-3-8-17-9-7-15/h11H,2-10,14H2,1H3
InChIKeyGATIKPNZVNXABX-UHFFFAOYSA-N
XLogP0.38
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.35
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
CID 63907466
ethyl 2-amino-2-cyclopropyl-3-(2-methylmorpholin-4-yl)propanoate
CID 63907673
ethyl 2-amino-2-cyclopropyl-3-(2,2-dimethylmorpholin-4-yl)propanoate
CID 63911116
ethyl 2-amino-2-methyl-4-(1,4-oxazepan-4-yl)butanoate
CID 62974765
ethyl 2-amino-2-cyclopropyl-3-(3-methylpyrrolidin-1-yl)propanoate
CID 63910147
methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
CID 63907282
ethyl 3-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-amino-2-cyclopropylpropanoate
CID 102728050
ethyl 2-amino-2-cyclopropyl-3-(3,4-dihydro-1H-isoquinolin-2-yl)propanoate
CID 63906631
ethyl 3-(azepan-1-yl)-2-cyclopropyl-2-(ethylamino)propanoate
CID 63907858
methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 63908493
ethyl 2-methyl-2-(methylamino)-4-(1,4-oxazepan-4-yl)butanoate
CID 62974767
methyl 2,2-dimethyl-3-(1,4-oxazepan-4-yl)propanoate
CID 79620916

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate?
The IUPAC name of ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate (CID 63927435) is ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate.
What is the SMILES notation for ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate?
The canonical SMILES for ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate is CCOC(=O)C(N)(CN1CCCOCC1)C1CC1.
What is the InChIKey of ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate?
The InChIKey is GATIKPNZVNXABX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O3/c1-2-18-12(16)13(14,11-4-5-11)10-15-6-3-8-17-9-7-15/h11H,2-10,14H2,1H3.
What are the key properties of ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate?
ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate has a molecular weight of 256.35 g/mol, XLogP of 0.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate is sourced from PubChem (CID 63927435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).