(1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C25H29NO5S — CID 28963679

IUPAC(1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C25H29NO5S/c1-25(2,3)16-9-7-13(8-10-16)17-12-32-22(20(17)24(30)31-4)26-21(27)18-14-5-6-15(11-14)19(18)23(28)29/h7-10,12,14-15,18-19H,5-6,11H2,1-4H3,(H,26,27)(H,28,29)/t14-,15+,18-,19+/m1/s1
InChIKeyUOSUWXZXOBIBSY-OHQAAIJDSA-N
MW455.58 g/mol
LogP5.18
Rot. Bonds5

About (1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid

(1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 28963679) has the molecular formula C25H29NO5S and a molecular weight of 455.58 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID28963679
Molecular FormulaC25H29NO5S
Molecular Weight455.58 g/mol
Exact Mass455.18
IUPAC Name(1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCOC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O
InChIInChI=1S/C25H29NO5S/c1-25(2,3)16-9-7-13(8-10-16)17-12-32-22(20(17)24(30)31-4)26-21(27)18-14-5-6-15(11-14)19(18)23(28)29/h7-10,12,14-15,18-19H,5-6,11H2,1-4H3,(H,26,27)(H,28,29)/t14-,15+,18-,19+/m1/s1
InChIKeyUOSUWXZXOBIBSY-OHQAAIJDSA-N
XLogP5.18
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.58
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

Analyze (1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Related Compounds

(1R,2R,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 99719397
(1S,2S,3S,4S)-3-[(4-phenyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 98129267
3-[[4-(4-bromophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 4079929
(1S,2R,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylate
CID 11865350
(1S,2R,3S,4S)-3-[(3-ethoxycarbonyl-4-naphthalen-1-ylthiophen-2-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124723740
3-[[4-(2,4-dichlorophenyl)-3-propan-2-yloxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 2887251
3-[[3-ethoxycarbonyl-4-(4-ethoxyphenyl)thiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 73129788
cis-(1S,2R)-2-[(3-methoxycarbonyl-4-phenylthiophen-2-yl)carbamoyl]cyclohexane-1-carboxylic acid
CID 1013035
methyl 2-(cyclopropanecarbonylamino)-4-(4-ethylphenyl)thiophene-3-carboxylate
CID 19228640
3-[(2-methoxycarbonylthiophen-3-yl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 17379076
(1S,2R,3S,4S)-3-[(4-methoxycarbonylphenyl)carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 51012369
(1S,6R)-6-[[4-(4-bromophenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1350068

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of (1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 28963679) is (1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is COC(=O)c1c(-c2ccc(C(C)(C)C)cc2)csc1NC(=O)[C@@H]1[C@@H]2CC[C@@H](C2)[C@@H]1C(=O)O.
What is the InChIKey of (1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UOSUWXZXOBIBSY-OHQAAIJDSA-N. The full InChI is InChI=1S/C25H29NO5S/c1-25(2,3)16-9-7-13(8-10-16)17-12-32-22(20(17)24(30)31-4)26-21(27)18-14-5-6-15(11-14)19(18)23(28)29/h7-10,12,14-15,18-19H,5-6,11H2,1-4H3,(H,26,27)(H,28,29)/t14-,15+,18-,19+/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
(1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 455.58 g/mol, XLogP of 5.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[[4-(4-tert-butylphenyl)-3-methoxycarbonylthiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 28963679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).