acetic acid;tert-butyl N-aminocarbamate

C7H16N2O4 — CID 174608013

IUPACacetic acid;tert-butyl N-aminocarbamate
SMILESCC(=O)O.CC(C)(C)OC(=O)NN
InChIInChI=1S/C5H12N2O2.C2H4O2/c1-5(2,3)9-4(8)7-6;1-2(3)4/h6H2,1-3H3,(H,7,8);1H3,(H,3,4)
InChIKeyCHQPFYSZFCMTHP-UHFFFAOYSA-N
MW192.22 g/mol
LogP0.48
Rot. Bonds

About acetic acid;tert-butyl N-aminocarbamate

acetic acid;tert-butyl N-aminocarbamate (PubChem CID 174608013) has the molecular formula C7H16N2O4 and a molecular weight of 192.22 g/mol. Its IUPAC name is acetic acid;tert-butyl N-aminocarbamate.

Molecular Properties

Compound Nameacetic acid;tert-butyl N-aminocarbamate
PubChem CID174608013
Molecular FormulaC7H16N2O4
Molecular Weight192.22 g/mol
Exact Mass192.11
IUPAC Nameacetic acid;tert-butyl N-aminocarbamate
SMILESCC(=O)O.CC(C)(C)OC(=O)NN
InChIInChI=1S/C5H12N2O2.C2H4O2/c1-5(2,3)9-4(8)7-6;1-2(3)4/h6H2,1-3H3,(H,7,8);1H3,(H,3,4)
InChIKeyCHQPFYSZFCMTHP-UHFFFAOYSA-N
XLogP0.48
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 50.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-aminocarbamate;thiophene
CID 174567348
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
acetic acid;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 162336358
2-(hydrazinecarbonyloxy)ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 135302819
tert-butyl N-aminocarbamoperoxoate
CID 87183092
tert-butyl N-bromocarbamate
CID 19029934
tert-butyl N-methylcarbamate;ethane
CID 142957488
tert-butyl N-(2-hydrazinylethyl)carbamate;hydrochloride
CID 146082291
[(E)-2,5,5-trimethylhex-3-en-2-yl] N-aminocarbamate
CID 142774145
tert-butyl N-ethanethioylcarbamate
CID 20745944
(2S)-4-hydrazinyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 130706545
2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]amino]ethyl N-aminocarbamate
CID 135302900

Frequently Asked Questions

What is the IUPAC name of acetic acid;tert-butyl N-aminocarbamate?
The IUPAC name of acetic acid;tert-butyl N-aminocarbamate (CID 174608013) is acetic acid;tert-butyl N-aminocarbamate.
What is the SMILES notation for acetic acid;tert-butyl N-aminocarbamate?
The canonical SMILES for acetic acid;tert-butyl N-aminocarbamate is CC(=O)O.CC(C)(C)OC(=O)NN.
What is the InChIKey of acetic acid;tert-butyl N-aminocarbamate?
The InChIKey is CHQPFYSZFCMTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2.C2H4O2/c1-5(2,3)9-4(8)7-6;1-2(3)4/h6H2,1-3H3,(H,7,8);1H3,(H,3,4).
What are the key properties of acetic acid;tert-butyl N-aminocarbamate?
acetic acid;tert-butyl N-aminocarbamate has a molecular weight of 192.22 g/mol, XLogP of 0.48, 0 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;tert-butyl N-aminocarbamate is sourced from PubChem (CID 174608013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).