tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate

C15H27N3O4 — CID 15538285

IUPACtert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C15H27N3O4/c1-15(2,3)22-14(20)18-6-4-5-16(7-8-18)13(19)17-9-11-21-12-10-17/h4-12H2,1-3H3
InChIKeyRKEKDCDFCAEABK-UHFFFAOYSA-N
MW313.40 g/mol
LogP1.38
Rot. Bonds

About tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate

tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate (PubChem CID 15538285) has the molecular formula C15H27N3O4 and a molecular weight of 313.40 g/mol. Its IUPAC name is tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate
PubChem CID15538285
Molecular FormulaC15H27N3O4
Molecular Weight313.40 g/mol
Exact Mass313.20
IUPAC Nametert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C15H27N3O4/c1-15(2,3)22-14(20)18-6-4-5-16(7-8-18)13(19)17-9-11-21-12-10-17/h4-12H2,1-3H3
InChIKeyRKEKDCDFCAEABK-UHFFFAOYSA-N
XLogP1.38
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Tert-butyl 4-(morpholine-4-carbonyl)piperazine-1-carboxylate
CID 10017629
tert-butyl N-methyl-N-[4-[methyl(morpholine-4-carbonyl)amino]butyl]carbamate
CID 19753787
N-t-butoxycarbonyl-N'-(morpholinocarbonyl)-N,N'-dimethylethylenediamine
CID 19753841
tert-butyl N-methyl-N-[3-[methyl(morpholine-4-carbonyl)amino]propyl]carbamate
CID 19753893
Tert-butyl 4-morpholin-4-ylsulfonyl-1,4-diazepane-1-carboxylate
CID 22707093
tert-butyl N-[2-(dimethylamino)ethyl]-N-(morpholine-4-carbonyl)carbamate
CID 54556508
4-[(2-Methoxyethyl)-methyl-carbamoyl]piperazine-1-carboxylic acid tert-butyl ester
CID 57493969
4-[(2S,6R)-2,6-dimethylmorpholine-4-carbonyl]-1,4-diazepane-1-carboxylic acid
CID 67493314
4-(Morpholine-4-carbonyl)-1,4-diazepane-1-carboxylic acid
CID 67493956
Tert-butyl 4-(2-ethoxyethyl)-1,4-diazepane-1-carboxylate
CID 68403458
Tert-butyl 4-ethyl-1,11-dioxa-4,8-diazaspiro[5.6]dodecane-8-carboxylate
CID 172320868
2-[4-(2,2-Dimethylmorpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
CID 62825531

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate (CID 15538285) is tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate is CC(C)(C)OC(=O)N1CCCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate?
The InChIKey is RKEKDCDFCAEABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O4/c1-15(2,3)22-14(20)18-6-4-5-16(7-8-18)13(19)17-9-11-21-12-10-17/h4-12H2,1-3H3.
What are the key properties of tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate?
tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 1.38, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(morpholine-4-carbonyl)-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 15538285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).