2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate

C11H22N2O6 — CID 59791185

IUPAC2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate
SMILESCCC(O)COC(=O)NCNC(=O)OCC(O)CC
InChIInChI=1S/C11H22N2O6/c1-3-8(14)5-18-10(16)12-7-13-11(17)19-6-9(15)4-2/h8-9,14-15H,3-7H2,1-2H3,(H,12,16)(H,13,17)
InChIKeyVJDKTBJFVMVSTN-UHFFFAOYSA-N
MW278.30 g/mol
LogP-0.06
Rot. Bonds8

About 2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate

2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate (PubChem CID 59791185) has the molecular formula C11H22N2O6 and a molecular weight of 278.30 g/mol. Its IUPAC name is 2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate.

Molecular Properties

Compound Name2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate
PubChem CID59791185
Molecular FormulaC11H22N2O6
Molecular Weight278.30 g/mol
Exact Mass278.15
IUPAC Name2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate
SMILESCCC(O)COC(=O)NCNC(=O)OCC(O)CC
InChIInChI=1S/C11H22N2O6/c1-3-8(14)5-18-10(16)12-7-13-11(17)19-6-9(15)4-2/h8-9,14-15H,3-7H2,1-2H3,(H,12,16)(H,13,17)
InChIKeyVJDKTBJFVMVSTN-UHFFFAOYSA-N
XLogP-0.06
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.30
LogP ≤ 5-0.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

bis(2-hydroxybutyl) propanedioate
CID 90337144
2-hydroxybutyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 167629788
2-hydroxybutyl 3-methylbutanoate
CID 23057192
bis(2-hydroxybutyl) hexanedioate
CID 54127903
bis(2-(2-hydroxybutoxycarbonyloxy)ethyl methyl carbonate);bis(yttrium)
CID 158570455
methyl N-[(ethoxycarbonylamino)methyl]carbamate
CID 18709961
[(2S)-2-hydroxybutyl] prop-2-enoate
CID 141242121
2-hydroxybutyl N-(2,8-dimethyl-6-oxononan-4-yl)carbamate
CID 160618307
1-[(2S)-2-hydroxybutyl]-3-methoxyurea
CID 131222711
[(2R)-1-[(2R)-2-hydroxybutoxy]-3-methyl-1-oxobutan-2-yl]azanium
CID 140587514
[3-(ethylcarbamoyloxy)-2-methylpropyl] N-ethylcarbamate
CID 58493133
hydroxymethyl N-[(hydroxymethoxycarbonylamino)methyl]carbamate
CID 20609208

Frequently Asked Questions

What is the IUPAC name of 2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate?
The IUPAC name of 2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate (CID 59791185) is 2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate.
What is the SMILES notation for 2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate?
The canonical SMILES for 2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate is CCC(O)COC(=O)NCNC(=O)OCC(O)CC.
What is the InChIKey of 2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate?
The InChIKey is VJDKTBJFVMVSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O6/c1-3-8(14)5-18-10(16)12-7-13-11(17)19-6-9(15)4-2/h8-9,14-15H,3-7H2,1-2H3,(H,12,16)(H,13,17).
What are the key properties of 2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate?
2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate has a molecular weight of 278.30 g/mol, XLogP of -0.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxybutyl N-[(2-hydroxybutoxycarbonylamino)methyl]carbamate is sourced from PubChem (CID 59791185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).