(3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

C16H21NO4 — CID 154869230

IUPAC(3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1[C@@H]2[C@H]3CC[C@H](C3)[C@H]12)N1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c18-14(13-11-8-1-2-9(3-8)12(11)13)17-4-10-5-21-7-16(10,6-17)15(19)20/h8-13H,1-7H2,(H,19,20)/t8-,9+,10-,11+,12-,13?,16-/m1/s1
InChIKeyDCTQBXXHDJLDIZ-YCCRHIJXSA-N
MW291.35 g/mol
LogP0.84
Rot. Bonds2

About (3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 154869230) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID154869230
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1[C@@H]2[C@H]3CC[C@H](C3)[C@H]12)N1C[C@@H]2COC[C@]2(C(=O)O)C1
InChIInChI=1S/C16H21NO4/c18-14(13-11-8-1-2-9(3-8)12(11)13)17-4-10-5-21-7-16(10,6-17)15(19)20/h8-13H,1-7H2,(H,19,20)/t8-,9+,10-,11+,12-,13?,16-/m1/s1
InChIKeyDCTQBXXHDJLDIZ-YCCRHIJXSA-N
XLogP0.84
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,7aS)-2-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carbonyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628111
(3aS,7aS)-2-[3-(trifluoromethyl)cyclohexanecarbonyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626623
(3aR,6aR)-5-ethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138039508
(3aR,6aR)-5-[[2-(cyclopropylmethyl)pyrimidin-5-yl]carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 167985224
(3aR,6aR)-5-(3-phenoxypropanoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806566
3,6-diazabicyclo[3.1.1]heptan-3-yl(3-tricyclo[3.2.1.02,4]octanyl)methanone
CID 71099646
(3aR,6aR)-5-(1-methyl-4-phenylpiperidine-4-carbonyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138809949
(3aR,6aR)-5-[4-(4-chlorophenyl)butanoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138810387
(3aR,6aR)-5-[2-(diethylamino)-2-oxoethyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139599725
(3aR,6aR)-5-[3-(trifluoromethoxy)benzoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806940
(3aR,6aR)-5-[2-(4-ethyl-3,5-dimethylpyrazol-1-yl)acetyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138806489
(3aR,6aR)-5-[[2-(dimethylcarbamoyl)-4-pyridinyl]carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139020360

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 154869230) is (3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is O=C(C1[C@@H]2[C@H]3CC[C@H](C3)[C@H]12)N1C[C@@H]2COC[C@]2(C(=O)O)C1.
What is the InChIKey of (3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is DCTQBXXHDJLDIZ-YCCRHIJXSA-N. The full InChI is InChI=1S/C16H21NO4/c18-14(13-11-8-1-2-9(3-8)12(11)13)17-4-10-5-21-7-16(10,6-17)15(19)20/h8-13H,1-7H2,(H,19,20)/t8-,9+,10-,11+,12-,13?,16-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(1R,2S,4R,5S)-tricyclo[3.2.1.02,4]octane-3-carbonyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 154869230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).