methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate

C12H17NO4 — CID 103491118

IUPACmethyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H17NO4/c1-17-12(16)10(14)6-13-11(15)9-5-7-2-3-8(9)4-7/h2-3,7-10,14H,4-6H2,1H3,(H,13,15)
InChIKeyIQDRFPFHSBLQIB-UHFFFAOYSA-N
MW239.27 g/mol
LogP-0.15
Rot. Bonds4

About methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate

methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate (PubChem CID 103491118) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate
PubChem CID103491118
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)C1CC2C=CC1C2
InChIInChI=1S/C12H17NO4/c1-17-12(16)10(14)6-13-11(15)9-5-7-2-3-8(9)4-7/h2-3,7-10,14H,4-6H2,1H3,(H,13,15)
InChIKeyIQDRFPFHSBLQIB-UHFFFAOYSA-N
XLogP-0.15
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid
CID 81064143
N-(2-methoxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 71987214
N-(2-amino-2-phenylethyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 55177352
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)acetic acid
CID 24691859
N-(2-hydroxy-2-methylpropyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 65110649
methyl 6-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)hexanoate
CID 43404648
(1R,2S,4S)-N-[(2R)-2-(dimethylamino)-2-phenylethyl]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98302763
methyl (1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 10964695
ethyl N-(bicyclo[2.2.1]hept-5-ene-2-carbonyl)carbamate
CID 69413052
3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-cyclohexylpropanoic acid
CID 167801016
ethyl 4-[[(1R,2S,4R)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]butanoate
CID 95358495
N-prop-2-enylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 54017402

Frequently Asked Questions

What is the IUPAC name of methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate?
The IUPAC name of methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate (CID 103491118) is methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate?
The canonical SMILES for methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)C1CC2C=CC1C2.
What is the InChIKey of methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate?
The InChIKey is IQDRFPFHSBLQIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-17-12(16)10(14)6-13-11(15)9-5-7-2-3-8(9)4-7/h2-3,7-10,14H,4-6H2,1H3,(H,13,15).
What are the key properties of methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate?
methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate has a molecular weight of 239.27 g/mol, XLogP of -0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-hydroxypropanoate is sourced from PubChem (CID 103491118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).