tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate

C13H27N3O3 — CID 87097822

IUPACtert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCC(N)C(N)=O
InChIInChI=1S/C13H27N3O3/c1-13(2,3)19-12(18)16-9-7-5-4-6-8-10(14)11(15)17/h10H,4-9,14H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyBQJLRRYXDHNIRQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP1.27
Rot. Bonds8

About tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate

tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate (PubChem CID 87097822) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
PubChem CID87097822
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Nametert-butyl N-(7,8-diamino-8-oxooctyl)carbamate
SMILESCC(C)(C)OC(=O)NCCCCCCC(N)C(N)=O
InChIInChI=1S/C13H27N3O3/c1-13(2,3)19-12(18)16-9-7-5-4-6-8-10(14)11(15)17/h10H,4-9,14H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyBQJLRRYXDHNIRQ-UHFFFAOYSA-N
XLogP1.27
TPSA107.44 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 121233552
2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;ethane
CID 143611602
(2S)-2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid;hydrochloride
CID 71518773
tert-butyl N-[(5S)-5,6-diaminohexyl]carbamate
CID 10704705
tert-butyl N-[(5R)-5-aminoheptyl]carbamate
CID 163765296
tert-butyl N-[(5R)-5-aminohexyl]carbamate
CID 59986272
tert-butyl N-[(5R)-5-amino-5-fluoropentyl]carbamate
CID 90126597
tert-butyl N-(6-methylheptyl)carbamate
CID 143166499
(3S)-3-amino-7-[(2-methylpropan-2-yl)oxycarbonylamino]heptanoic acid
CID 53486162
tert-butyl N-[(5S)-5,6-diamino-2,2,3,3-tetradeuterio-6-oxohexyl]carbamate
CID 155640835
methylsulfonyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 135385560
tert-butyl N-[(5S)-5-amino-6,6-dihydroxyhexyl]carbamate
CID 165157652

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate?
The IUPAC name of tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate (CID 87097822) is tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate.
What is the SMILES notation for tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate?
The canonical SMILES for tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate is CC(C)(C)OC(=O)NCCCCCCC(N)C(N)=O.
What is the InChIKey of tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate?
The InChIKey is BQJLRRYXDHNIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-13(2,3)19-12(18)16-9-7-5-4-6-8-10(14)11(15)17/h10H,4-9,14H2,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate?
tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate has a molecular weight of 273.38 g/mol, XLogP of 1.27, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(7,8-diamino-8-oxooctyl)carbamate is sourced from PubChem (CID 87097822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).