tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate

C14H27N3O4 — CID 106172140

IUPACtert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCC(O)C(N)=O)CC1
InChIInChI=1S/C14H27N3O4/c1-14(2,3)21-13(20)17-7-4-5-10(6-8-17)16-9-11(18)12(15)19/h10-11,16,18H,4-9H2,1-3H3,(H2,15,19)
InChIKeyNGTUINCPMVIRLF-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.21
Rot. Bonds4

About tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate

tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate (PubChem CID 106172140) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate
PubChem CID106172140
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Nametert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(NCC(O)C(N)=O)CC1
InChIInChI=1S/C14H27N3O4/c1-14(2,3)21-13(20)17-7-4-5-10(6-8-17)16-9-11(18)12(15)19/h10-11,16,18H,4-9H2,1-3H3,(H2,15,19)
InChIKeyNGTUINCPMVIRLF-UHFFFAOYSA-N
XLogP0.21
TPSA104.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (4R)-4-[[(2R)-2-hydroxy-3,3-dimethylbutyl]amino]azepane-1-carboxylate
CID 99853636
tert-butyl 4-(2-pyrrolidin-1-ylpropylamino)azepane-1-carboxylate
CID 103982646
tert-butyl 4-[(2-cyclopentyl-2-hydroxyethyl)amino]piperidine-1-carboxylate
CID 111755633
tert-butyl 4-[1-(cyclohexylamino)propan-2-ylamino]piperidine-1-carboxylate
CID 69113828
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504
tert-butyl N-[4-[(3-amino-2-hydroxy-3-oxopropyl)amino]cyclohexyl]carbamate
CID 106171656
3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103980886
2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]amino]propanoic acid
CID 103981851
tert-butyl 4-(2-methoxypropylamino)piperidine-1-carboxylate
CID 102696916
tert-butyl 4-[(4-aminocyclohexyl)amino]azepane-1-carboxylate
CID 103982002
tert-butyl 4-[[2-(aminomethyl)-3-methylbutyl]amino]piperidine-1-carboxylate
CID 107442932
tert-butyl 4-[(1-ethylpiperidin-4-yl)methylamino]azepane-1-carboxylate
CID 113361554

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate (CID 106172140) is tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(NCC(O)C(N)=O)CC1.
What is the InChIKey of tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate?
The InChIKey is NGTUINCPMVIRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-14(2,3)21-13(20)17-7-4-5-10(6-8-17)16-9-11(18)12(15)19/h10-11,16,18H,4-9H2,1-3H3,(H2,15,19).
What are the key properties of tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate?
tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 0.21, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-amino-2-hydroxy-3-oxopropyl)amino]azepane-1-carboxylate is sourced from PubChem (CID 106172140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).