(1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

C16H18N2O5S — CID 124714469

IUPAC(1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NC1CC1)c1ccsc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H18N2O5S/c19-13(17-7-1-2-7)8-5-6-24-15(8)18-14(20)11-9-3-4-10(23-9)12(11)16(21)22/h5-7,9-12H,1-4H2,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,11-,12+/m1/s1
InChIKeyKZTOSAGJSYOPQE-KKOKHZNYSA-N
MW350.40 g/mol
LogP1.46
Rot. Bonds5

About (1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid

(1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 124714469) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is (1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID124714469
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name(1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(NC1CC1)c1ccsc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1O2
InChIInChI=1S/C16H18N2O5S/c19-13(17-7-1-2-7)8-5-6-24-15(8)18-14(20)11-9-3-4-10(23-9)12(11)16(21)22/h5-7,9-12H,1-4H2,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,11-,12+/m1/s1
InChIKeyKZTOSAGJSYOPQE-KKOKHZNYSA-N
XLogP1.46
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 51.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,2R,3R,4R)-3-[[3-(cyclopentylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 100742899
(1R,2R,3S,4R)-3-[[3-(cyclopentylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124712476
(1S,2R,3R,4S)-3-[[3-(1,3-benzodioxol-5-ylmethylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98299597
(1S,2R,3R,4R)-3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 27449785
3-(cyclopropylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379037
3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 17377131
(1R,2S,3S,4R)-3-[[3-(cyclopropylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124715487
4-[[3-(cyclopentylcarbamoyl)thiophen-2-yl]amino]-4-oxobutanoic acid
CID 6468323
2-(cyclopropylcarbamoylamino)thiophene-3-carboxylic acid
CID 62700415
(1R,2S,3S,4R)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124712654
(1S,2R,3S,4S)-3-[[3-(cyclopentylcarbamoyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98300402
(1S,2R,3S,4S)-3-[[(3-methylthiophene-2-carbonyl)amino]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 98289173

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid (CID 124714469) is (1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(NC1CC1)c1ccsc1NC(=O)[C@H]1[C@@H](C(=O)O)[C@H]2CC[C@H]1O2.
What is the InChIKey of (1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is KZTOSAGJSYOPQE-KKOKHZNYSA-N. The full InChI is InChI=1S/C16H18N2O5S/c19-13(17-7-1-2-7)8-5-6-24-15(8)18-14(20)11-9-3-4-10(23-9)12(11)16(21)22/h5-7,9-12H,1-4H2,(H,17,19)(H,18,20)(H,21,22)/t9-,10-,11-,12+/m1/s1.
What are the key properties of (1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid?
(1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 350.40 g/mol, XLogP of 1.46, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R)-3-[[3-(cyclopropylcarbamoyl)thiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 124714469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).