1-hydroxypropyl carbamate;prop-2-enoic acid

C7H13NO5 — CID 87449677

IUPAC1-hydroxypropyl carbamate;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(O)OC(N)=O
InChIInChI=1S/C4H9NO3.C3H4O2/c1-2-3(6)8-4(5)7;1-2-3(4)5/h3,6H,2H2,1H3,(H2,5,7);2H,1H2,(H,4,5)
InChIKeyZZJBPTYWDGDHDQ-UHFFFAOYSA-N
MW191.18 g/mol
LogP0.07
Rot. Bonds3

About 1-hydroxypropyl carbamate;prop-2-enoic acid

1-hydroxypropyl carbamate;prop-2-enoic acid (PubChem CID 87449677) has the molecular formula C7H13NO5 and a molecular weight of 191.18 g/mol. Its IUPAC name is 1-hydroxypropyl carbamate;prop-2-enoic acid.

Molecular Properties

Compound Name1-hydroxypropyl carbamate;prop-2-enoic acid
PubChem CID87449677
Molecular FormulaC7H13NO5
Molecular Weight191.18 g/mol
Exact Mass191.08
IUPAC Name1-hydroxypropyl carbamate;prop-2-enoic acid
SMILESC=CC(=O)O.CCC(O)OC(N)=O
InChIInChI=1S/C4H9NO3.C3H4O2/c1-2-3(6)8-4(5)7;1-2-3(4)5/h3,6H,2H2,1H3,(H2,5,7);2H,1H2,(H,4,5)
InChIKeyZZJBPTYWDGDHDQ-UHFFFAOYSA-N
XLogP0.07
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.18
LogP ≤ 50.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(1S)-1-hydroxypropyl] prop-2-enoate
CID 88739010
3,3-dimethylbutan-2-yl carbamate;prop-2-enoic acid
CID 175114624
azane;ethyl carbamate;prop-2-enoic acid
CID 172762605
ethoxyethane;1-hydroxypropyl prop-2-enoate
CID 174930262
ethyl acetate;prop-2-enoic acid
CID 87362107
but-2-ene;ethyl carbamate;prop-2-enoic acid
CID 174836348
butan-2-yl acetate;prop-2-enoic acid
CID 167635036
(Z)-but-2-enedioic acid;1-hydroxypropyl propanoate
CID 135314437
ethanol;prop-2-enoic acid
CID 159350313
bis(1-hydroxypropyl) (E)-but-2-enedioate
CID 87089328
1-isocyanatoethyl carbamate;prop-2-enoic acid
CID 87945469
bis(propane-1,1,1-triol);tris(prop-2-enoic acid)
CID 160840760

Frequently Asked Questions

What is the IUPAC name of 1-hydroxypropyl carbamate;prop-2-enoic acid?
The IUPAC name of 1-hydroxypropyl carbamate;prop-2-enoic acid (CID 87449677) is 1-hydroxypropyl carbamate;prop-2-enoic acid.
What is the SMILES notation for 1-hydroxypropyl carbamate;prop-2-enoic acid?
The canonical SMILES for 1-hydroxypropyl carbamate;prop-2-enoic acid is C=CC(=O)O.CCC(O)OC(N)=O.
What is the InChIKey of 1-hydroxypropyl carbamate;prop-2-enoic acid?
The InChIKey is ZZJBPTYWDGDHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3.C3H4O2/c1-2-3(6)8-4(5)7;1-2-3(4)5/h3,6H,2H2,1H3,(H2,5,7);2H,1H2,(H,4,5).
What are the key properties of 1-hydroxypropyl carbamate;prop-2-enoic acid?
1-hydroxypropyl carbamate;prop-2-enoic acid has a molecular weight of 191.18 g/mol, XLogP of 0.07, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxypropyl carbamate;prop-2-enoic acid is sourced from PubChem (CID 87449677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).