butyl(hydroxymethyl)carbamic acid

C6H13NO3 — CID 175092275

IUPACbutyl(hydroxymethyl)carbamic acid
SMILESCCCCN(CO)C(=O)O
InChIInChI=1S/C6H13NO3/c1-2-3-4-7(5-8)6(9)10/h8H,2-5H2,1H3,(H,9,10)
InChIKeyDQYMOQDUEMGSON-UHFFFAOYSA-N
MW147.17 g/mol
LogP0.72
Rot. Bonds4

About butyl(hydroxymethyl)carbamic acid

butyl(hydroxymethyl)carbamic acid (PubChem CID 175092275) has the molecular formula C6H13NO3 and a molecular weight of 147.17 g/mol. Its IUPAC name is butyl(hydroxymethyl)carbamic acid.

Molecular Properties

Compound Namebutyl(hydroxymethyl)carbamic acid
PubChem CID175092275
Molecular FormulaC6H13NO3
Molecular Weight147.17 g/mol
Exact Mass147.09
IUPAC Namebutyl(hydroxymethyl)carbamic acid
SMILESCCCCN(CO)C(=O)O
InChIInChI=1S/C6H13NO3/c1-2-3-4-7(5-8)6(9)10/h8H,2-5H2,1H3,(H,9,10)
InChIKeyDQYMOQDUEMGSON-UHFFFAOYSA-N
XLogP0.72
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.17
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hexyl(octadecyl)carbamic acid
CID 87702094
2-bromoethyl(butyl)carbamic acid
CID 87814426
3-bromopropyl(butyl)carbamic acid
CID 118525445
butyl(3-iodoprop-2-ynyl)carbamic acid
CID 10062234
1,5-bis[butyl(carboxy)amino]pentan-3-yl-butylcarbamic acid
CID 174982637
benzoic acid;dibutylcarbamic acid
CID 160812669
decyl-[2-(methylamino)-2-oxoethyl]carbamic acid
CID 87240984
[2-(methylamino)-2-oxoethyl]-pentadecylcarbamic acid
CID 87240875
2-[[butyl(ethyl)carbamoyl]-(carboxymethyl)amino]acetic acid
CID 55247073
dihexylcarbamic acid;N-hexylhexan-1-amine
CID 174945078
N,N-bis(hydroxymethyl)pentanamide
CID 88793497
N,N-dibutylcarbamoyl chloride;hydrochloride
CID 141018315

Frequently Asked Questions

What is the IUPAC name of butyl(hydroxymethyl)carbamic acid?
The IUPAC name of butyl(hydroxymethyl)carbamic acid (CID 175092275) is butyl(hydroxymethyl)carbamic acid.
What is the SMILES notation for butyl(hydroxymethyl)carbamic acid?
The canonical SMILES for butyl(hydroxymethyl)carbamic acid is CCCCN(CO)C(=O)O.
What is the InChIKey of butyl(hydroxymethyl)carbamic acid?
The InChIKey is DQYMOQDUEMGSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO3/c1-2-3-4-7(5-8)6(9)10/h8H,2-5H2,1H3,(H,9,10).
What are the key properties of butyl(hydroxymethyl)carbamic acid?
butyl(hydroxymethyl)carbamic acid has a molecular weight of 147.17 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl(hydroxymethyl)carbamic acid is sourced from PubChem (CID 175092275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).