tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate

C15H29NO3 — CID 66337460

IUPACtert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate
SMILESCCN1CCCC(O)(C(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29NO3/c1-6-16-10-7-8-15(18,9-11-16)12(2)13(17)19-14(3,4)5/h12,18H,6-11H2,1-5H3
InChIKeyKGFJVITXIFMJLU-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.20
Rot. Bonds3

About tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate

tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate (PubChem CID 66337460) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate.

Molecular Properties

Compound Nametert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate
PubChem CID66337460
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nametert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate
SMILESCCN1CCCC(O)(C(C)C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H29NO3/c1-6-16-10-7-8-15(18,9-11-16)12(2)13(17)19-14(3,4)5/h12,18H,6-11H2,1-5H3
InChIKeyKGFJVITXIFMJLU-UHFFFAOYSA-N
XLogP2.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(1-ethyl-4-hydroxypiperidin-4-yl)propanoate
CID 62393991
ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)pentanoate
CID 83042795
tert-butyl 2-(1-hydroxy-4,4-dimethylcycloheptyl)propanoate
CID 66339645
ethyl 2-(1-ethyl-4-hydroxyazepan-4-yl)-2-fluoroacetate
CID 79366817
2-(1-ethyl-4-hydroxypiperidin-4-yl)-3-methylbutanoic acid
CID 62398428
tert-butyl N-(1-ethyl-4-methylpiperidin-4-yl)carbamate
CID 135177659
tert-butyl 2-[1-(chloromethyl)cyclohexyl]propanoate
CID 102439765
2-(4-hydroxy-1-propylazepan-4-yl)-3-methylbutanoic acid
CID 65076967
ethyl 2-(1-hydroxycyclononyl)propanoate
CID 15353413
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976
ethyl 1-ethyl-4-(propan-2-ylamino)piperidine-4-carboxylate
CID 60787165
1-O-tert-butyl 2-O-ethyl 2-(1-hydroxyethyl)pyrrolidine-1,2-dicarboxylate
CID 22358756

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate?
The IUPAC name of tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate (CID 66337460) is tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate.
What is the SMILES notation for tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate?
The canonical SMILES for tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate is CCN1CCCC(O)(C(C)C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate?
The InChIKey is KGFJVITXIFMJLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-6-16-10-7-8-15(18,9-11-16)12(2)13(17)19-14(3,4)5/h12,18H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate?
tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate has a molecular weight of 271.40 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-ethyl-4-hydroxyazepan-4-yl)propanoate is sourced from PubChem (CID 66337460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).