acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate

C12H25N3O4 — CID 167720461

IUPACacetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate
SMILESCC(=O)O.[H]/N=C(\N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H21N3O2.C2H4O2/c1-10(2,3)15-9(14)13-7-5-4-6-8(11)12;1-2(3)4/h4-7H2,1-3H3,(H3,11,12)(H,13,14);1H3,(H,3,4)
InChIKeyFKAMORKRHQMDFQ-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.71
Rot. Bonds5

About acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate

acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate (PubChem CID 167720461) has the molecular formula C12H25N3O4 and a molecular weight of 275.35 g/mol. Its IUPAC name is acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate.

Molecular Properties

Compound Nameacetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate
PubChem CID167720461
Molecular FormulaC12H25N3O4
Molecular Weight275.35 g/mol
Exact Mass275.18
IUPAC Nameacetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate
SMILESCC(=O)O.[H]/N=C(\N)CCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C10H21N3O2.C2H4O2/c1-10(2,3)15-9(14)13-7-5-4-6-8(11)12;1-2(3)4/h4-7H2,1-3H3,(H3,11,12)(H,13,14);1H3,(H,3,4)
InChIKeyFKAMORKRHQMDFQ-UHFFFAOYSA-N
XLogP1.71
TPSA125.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(4-iminopentyl)carbamate
CID 159038278
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid
CID 91098300
tert-butyl N-[3-(1-aminoethylideneamino)propyl]carbamate
CID 158488177
11-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]undecanoic acid
CID 171702838
iodomethyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 18629472
tert-butyl N-[6-[[6-[[6-[[6-[[18-[(6-amino-6-oxohexyl)amino]-6,12,18-trioxooctadecyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]carbamate
CID 100969493
tert-butyl N-[4-(3-aminopropanoylamino)butyl]carbamate
CID 175666351
bis[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl] butanedioate
CID 175487122
tert-butyl N-[5-(hydroxymethylamino)-5-oxopentyl]carbamate
CID 91124608
tert-butyl N-[3-(diaminomethylideneamino)propyl]carbamate
CID 15311263
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048
3-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoylamino]propanoic acid
CID 171702836

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate?
The IUPAC name of acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate (CID 167720461) is acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate.
What is the SMILES notation for acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate?
The canonical SMILES for acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate is CC(=O)O.[H]/N=C(\N)CCCCNC(=O)OC(C)(C)C.
What is the InChIKey of acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate?
The InChIKey is FKAMORKRHQMDFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21N3O2.C2H4O2/c1-10(2,3)15-9(14)13-7-5-4-6-8(11)12;1-2(3)4/h4-7H2,1-3H3,(H3,11,12)(H,13,14);1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate?
acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate has a molecular weight of 275.35 g/mol, XLogP of 1.71, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl N-(5-amino-5-iminopentyl)carbamate is sourced from PubChem (CID 167720461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).