methoxy(prop-2-ynyl)carbamic acid

C5H7NO3 — CID 90159471

IUPACmethoxy(prop-2-ynyl)carbamic acid
SMILESC#CCN(OC)C(=O)O
InChIInChI=1S/C5H7NO3/c1-3-4-6(9-2)5(7)8/h1H,4H2,2H3,(H,7,8)
InChIKeyMQTXBTHOJRRCEN-UHFFFAOYSA-N
MW129.12 g/mol
LogP0.16
Rot. Bonds2

About methoxy(prop-2-ynyl)carbamic acid

methoxy(prop-2-ynyl)carbamic acid (PubChem CID 90159471) has the molecular formula C5H7NO3 and a molecular weight of 129.12 g/mol. Its IUPAC name is methoxy(prop-2-ynyl)carbamic acid.

Molecular Properties

Compound Namemethoxy(prop-2-ynyl)carbamic acid
PubChem CID90159471
Molecular FormulaC5H7NO3
Molecular Weight129.12 g/mol
Exact Mass129.04
IUPAC Namemethoxy(prop-2-ynyl)carbamic acid
SMILESC#CCN(OC)C(=O)O
InChIInChI=1S/C5H7NO3/c1-3-4-6(9-2)5(7)8/h1H,4H2,2H3,(H,7,8)
InChIKeyMQTXBTHOJRRCEN-UHFFFAOYSA-N
XLogP0.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.12
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-methoxy-N-prop-2-ynylcarbamate
CID 14279740
2,2-dimethylpropyl(prop-2-ynyl)carbamic acid
CID 130449168
N-acetyl-N-prop-2-ynylacetamide
CID 14025452
N-but-2-enoxy-N-prop-2-ynylacetamide
CID 173425955
2-methoxy-3-[[methyl(prop-2-ynyl)carbamoyl]amino]propanoic acid
CID 106110394
methyl (E)-3-[bis(prop-2-ynyl)amino]prop-2-enoate
CID 5370662
methyl 2-[benzyl(prop-2-ynyl)amino]acetate
CID 87487327
2-[propanoyl(prop-2-ynyl)amino]acetic acid
CID 79280271
2-[carbamoyl(methoxy)amino]acetic acid
CID 55288680
methyl N-(cyclopropylmethyl)-N-prop-2-ynylcarbamate
CID 115549687
2-[(4-amino-3-methoxybutanoyl)-prop-2-ynylamino]acetic acid
CID 103156185
3-[3-methoxypropyl(prop-2-ynyl)amino]-2-methylpropanoic acid
CID 82330702

Frequently Asked Questions

What is the IUPAC name of methoxy(prop-2-ynyl)carbamic acid?
The IUPAC name of methoxy(prop-2-ynyl)carbamic acid (CID 90159471) is methoxy(prop-2-ynyl)carbamic acid.
What is the SMILES notation for methoxy(prop-2-ynyl)carbamic acid?
The canonical SMILES for methoxy(prop-2-ynyl)carbamic acid is C#CCN(OC)C(=O)O.
What is the InChIKey of methoxy(prop-2-ynyl)carbamic acid?
The InChIKey is MQTXBTHOJRRCEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO3/c1-3-4-6(9-2)5(7)8/h1H,4H2,2H3,(H,7,8).
What are the key properties of methoxy(prop-2-ynyl)carbamic acid?
methoxy(prop-2-ynyl)carbamic acid has a molecular weight of 129.12 g/mol, XLogP of 0.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy(prop-2-ynyl)carbamic acid is sourced from PubChem (CID 90159471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).