(1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C14H20N2O5 — CID 129440376

IUPAC(1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)16-15-11(17)9-7-4-5-8(6-7)10(9)12(18)19/h4-5,7-10H,6H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)/t7-,8-,9+,10+/m0/s1
InChIKeySDLHZEZXMRZGRU-AXTSPUMRSA-N
MW296.32 g/mol
LogP1.07
Rot. Bonds2

About (1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 129440376) has the molecular formula C14H20N2O5 and a molecular weight of 296.32 g/mol. Its IUPAC name is (1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID129440376
Molecular FormulaC14H20N2O5
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name(1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)OC(=O)NNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2
InChIInChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)16-15-11(17)9-7-4-5-8(6-7)10(9)12(18)19/h4-5,7-10H,6H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)/t7-,8-,9+,10+/m0/s1
InChIKeySDLHZEZXMRZGRU-AXTSPUMRSA-N
XLogP1.07
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 129440376) is (1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C)OC(=O)NNC(=O)[C@H]1[C@H](C(=O)O)[C@H]2C=C[C@H]1C2.
What is the InChIKey of (1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is SDLHZEZXMRZGRU-AXTSPUMRSA-N. The full InChI is InChI=1S/C14H20N2O5/c1-14(2,3)21-13(20)16-15-11(17)9-7-4-5-8(6-7)10(9)12(18)19/h4-5,7-10H,6H2,1-3H3,(H,15,17)(H,16,20)(H,18,19)/t7-,8-,9+,10+/m0/s1.
What are the key properties of (1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 296.32 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3R,4R)-3-[[(2-methylpropan-2-yl)oxycarbonylamino]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 129440376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).