methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

C16H22N2O4 — CID 124739072

IUPACmethyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)c1cc(C(C)C)on1
InChIInChI=1S/C16H22N2O4/c1-8(2)12-7-11(18-22-12)15(19)17-14-10-5-4-9(6-10)13(14)16(20)21-3/h7-10,13-14H,4-6H2,1-3H3,(H,17,19)/t9-,10-,13+,14+/m0/s1
InChIKeyRZYXFWQNQIXQIE-DUBDDPSESA-N
MW306.36 g/mol
LogP2.12
Rot. Bonds4

About methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate

methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 124739072) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID124739072
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)c1cc(C(C)C)on1
InChIInChI=1S/C16H22N2O4/c1-8(2)12-7-11(18-22-12)15(19)17-14-10-5-4-9(6-10)13(14)16(20)21-3/h7-10,13-14H,4-6H2,1-3H3,(H,17,19)/t9-,10-,13+,14+/m0/s1
InChIKeyRZYXFWQNQIXQIE-DUBDDPSESA-N
XLogP2.12
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate (CID 124739072) is methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1[C@H]2CC[C@@H](C2)[C@H]1NC(=O)c1cc(C(C)C)on1.
What is the InChIKey of methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is RZYXFWQNQIXQIE-DUBDDPSESA-N. The full InChI is InChI=1S/C16H22N2O4/c1-8(2)12-7-11(18-22-12)15(19)17-14-10-5-4-9(6-10)13(14)16(20)21-3/h7-10,13-14H,4-6H2,1-3H3,(H,17,19)/t9-,10-,13+,14+/m0/s1.
What are the key properties of methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 306.36 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,3R,4S)-3-[(5-propan-2-yl-1,2-oxazole-3-carbonyl)amino]bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 124739072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).