(1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

C14H20NO4- — CID 11881292

IUPAC(1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C14H21NO4/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h8-12H,1-7H2,(H,15,16)(H,17,18)/p-1/t8-,9+,10+,11+,12+/m1/s1
InChIKeyQZJPDCZBYMDOCY-DGORSVRFSA-M
MW266.32 g/mol
LogP-0.31
Rot. Bonds4

About (1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate

(1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11881292) has the molecular formula C14H20NO4- and a molecular weight of 266.32 g/mol. Its IUPAC name is (1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11881292
Molecular FormulaC14H20NO4-
Molecular Weight266.32 g/mol
Exact Mass266.14
IUPAC Name(1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
SMILESO=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NC[C@@H]1CCCO1
InChIInChI=1S/C14H21NO4/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h8-12H,1-7H2,(H,15,16)(H,17,18)/p-1/t8-,9+,10+,11+,12+/m1/s1
InChIKeyQZJPDCZBYMDOCY-DGORSVRFSA-M
XLogP-0.31
TPSA78.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.32
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

(1S,2R,3R,4S)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124716251
2-amino-N-(oxolan-2-ylmethyl)cyclopropane-1-carboxamide
CID 114995836
(1S,4R)-3-(oxolan-2-ylmethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 91654657
2-(oxolan-2-ylmethylcarbamoyl)cyclohexane-1-carboxylic acid
CID 3119934
[(2S)-oxolan-2-yl]methylcarbamic acid
CID 69040354
1-N-(2-methylpropyl)-2-N-(oxolan-2-ylmethyl)cyclopropane-1,2-dicarboxamide
CID 109131415
N-(oxolan-2-ylmethyl)azetidine-2-carboxamide
CID 130964235
2-bromo-2-methyl-N-(oxolan-2-ylmethyl)propanamide
CID 82108842
4-N-cyclohexyl-1-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109146083
4-N-(2-methylpropyl)-1-N-(oxolan-2-ylmethyl)cyclohexane-1,4-dicarboxamide
CID 109145227
2-(oxolan-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 110696563
1,1-dioxo-N-(oxolan-2-ylmethyl)thiane-4-carboxamide
CID 110849495

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of (1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate (CID 11881292) is (1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for (1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for (1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is O=C([O-])[C@H]1[C@H]2CC[C@H](C2)[C@@H]1C(=O)NC[C@@H]1CCCO1.
What is the InChIKey of (1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QZJPDCZBYMDOCY-DGORSVRFSA-M. The full InChI is InChI=1S/C14H21NO4/c16-13(15-7-10-2-1-5-19-10)11-8-3-4-9(6-8)12(11)14(17)18/h8-12H,1-7H2,(H,15,16)(H,17,18)/p-1/t8-,9+,10+,11+,12+/m1/s1.
What are the key properties of (1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate?
(1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 266.32 g/mol, XLogP of -0.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R)-3-[[(2S)-oxolan-2-yl]methylcarbamoyl]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11881292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).