4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid

C19H17NO3 — CID 129469957

IUPAC4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C19H17NO3/c21-16(9-11-5-7-12(8-6-11)19(22)23)20-18-15-10-13-3-1-2-4-14(13)17(15)18/h1-8,15,17-18H,9-10H2,(H,20,21)(H,22,23)/t15-,17+,18-/m1/s1
InChIKeyIATZFFNZEGDTBF-BPQIPLTHSA-N
MW307.35 g/mol
LogP2.38
Rot. Bonds4

About 4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid

4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid (PubChem CID 129469957) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid
PubChem CID129469957
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccc(C(=O)O)cc1)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21
InChIInChI=1S/C19H17NO3/c21-16(9-11-5-7-12(8-6-11)19(22)23)20-18-15-10-13-3-1-2-4-14(13)17(15)18/h1-8,15,17-18H,9-10H2,(H,20,21)(H,22,23)/t15-,17+,18-/m1/s1
InChIKeyIATZFFNZEGDTBF-BPQIPLTHSA-N
XLogP2.38
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid with MolForge

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Related Compounds

4-[(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-ylamino)methyl]benzoic acid
CID 122034357
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(methylamino)acetamide
CID 119822552
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-nitrophenyl)acetamide
CID 122137963
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119822559
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-4-(methylamino)butanamide;hydrochloride
CID 119822539
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-7-aminoheptanamide;hydrochloride
CID 119822531
N-[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2-[acetyl(2-phenylethyl)amino]acetamide
CID 97103340
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-amino-2-phenylpropanamide
CID 120594461
N-[(1R,1aS,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]-2,3-dihydroxybenzamide
CID 124625638
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-4-(methoxymethyl)piperidine-4-carboxamide
CID 120639173
4-[[(1R,1aS,6aS)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]sulfamoyl]-3-methylbenzoic acid
CID 166253767
2-[4-(1,1a,6,6a-tetrahydrocyclopropa[a]indene-1-carbonylamino)phenyl]acetic acid
CID 136556334

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid?
The IUPAC name of 4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid (CID 129469957) is 4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid.
What is the SMILES notation for 4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid?
The canonical SMILES for 4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid is O=C(Cc1ccc(C(=O)O)cc1)N[C@@H]1[C@@H]2Cc3ccccc3[C@@H]21.
What is the InChIKey of 4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid?
The InChIKey is IATZFFNZEGDTBF-BPQIPLTHSA-N. The full InChI is InChI=1S/C19H17NO3/c21-16(9-11-5-7-12(8-6-11)19(22)23)20-18-15-10-13-3-1-2-4-14(13)17(15)18/h1-8,15,17-18H,9-10H2,(H,20,21)(H,22,23)/t15-,17+,18-/m1/s1.
What are the key properties of 4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid?
4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid has a molecular weight of 307.35 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(1R,1aR,6aR)-1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl]amino]-2-oxoethyl]benzoic acid is sourced from PubChem (CID 129469957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).