pentan-2-yloxycarbonylcarbamic acid

C7H13NO4 — CID 163661186

IUPACpentan-2-yloxycarbonylcarbamic acid
SMILESCCCC(C)OC(=O)NC(=O)O
InChIInChI=1S/C7H13NO4/c1-3-4-5(2)12-7(11)8-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyIUNBGDXJIYZLTN-UHFFFAOYSA-N
MW175.18 g/mol
LogP1.58
Rot. Bonds3

About pentan-2-yloxycarbonylcarbamic acid

pentan-2-yloxycarbonylcarbamic acid (PubChem CID 163661186) has the molecular formula C7H13NO4 and a molecular weight of 175.18 g/mol. Its IUPAC name is pentan-2-yloxycarbonylcarbamic acid.

Molecular Properties

Compound Namepentan-2-yloxycarbonylcarbamic acid
PubChem CID163661186
Molecular FormulaC7H13NO4
Molecular Weight175.18 g/mol
Exact Mass175.08
IUPAC Namepentan-2-yloxycarbonylcarbamic acid
SMILESCCCC(C)OC(=O)NC(=O)O
InChIInChI=1S/C7H13NO4/c1-3-4-5(2)12-7(11)8-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10)
InChIKeyIUNBGDXJIYZLTN-UHFFFAOYSA-N
XLogP1.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.18
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

pentan-2-yl N-methylcarbamate
CID 87800864
1-fluorobutoxycarbonylcarbamic acid
CID 121334473
1-methoxypropan-2-yloxycarbonylcarbamic acid
CID 59787138
3-methyl-2-(pentan-2-yloxycarbonylamino)butanoic acid
CID 90859610
azane;pentan-2-yl acetate
CID 174372937
[(2R)-pentan-2-yl] (2S)-2-aminopropanoate
CID 118034271
benzene;[(2S)-pentan-2-yl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 145115183
pentan-2-yl (2S)-2-aminopentanoate
CID 107565809
pentan-2-yl 2-(2-oxo-2-pentan-2-yloxyethoxy)acetate
CID 91691726
octan-2-yl N-(2-methylprop-2-enoyl)carbamate
CID 11075602
2-methoxy-3-oxo-3-pentan-2-yloxypropanoic acid
CID 141161472
pentan-2-yl (2R)-2-amino-3-methylbutanoate
CID 102982424

Frequently Asked Questions

What is the IUPAC name of pentan-2-yloxycarbonylcarbamic acid?
The IUPAC name of pentan-2-yloxycarbonylcarbamic acid (CID 163661186) is pentan-2-yloxycarbonylcarbamic acid.
What is the SMILES notation for pentan-2-yloxycarbonylcarbamic acid?
The canonical SMILES for pentan-2-yloxycarbonylcarbamic acid is CCCC(C)OC(=O)NC(=O)O.
What is the InChIKey of pentan-2-yloxycarbonylcarbamic acid?
The InChIKey is IUNBGDXJIYZLTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4/c1-3-4-5(2)12-7(11)8-6(9)10/h5H,3-4H2,1-2H3,(H,8,11)(H,9,10).
What are the key properties of pentan-2-yloxycarbonylcarbamic acid?
pentan-2-yloxycarbonylcarbamic acid has a molecular weight of 175.18 g/mol, XLogP of 1.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-2-yloxycarbonylcarbamic acid is sourced from PubChem (CID 163661186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).