[(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid

C20H21FN2O3 — CID 137441238

IUPAC[(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESCCC(C(=O)N[C@H]1Cc2ccccc2[C@@H]1NC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3/c1-2-15(12-7-9-14(21)10-8-12)19(24)22-17-11-13-5-3-4-6-16(13)18(17)23-20(25)26/h3-10,15,17-18,23H,2,11H2,1H3,(H,22,24)(H,25,26)/t15?,17-,18-/m0/s1
InChIKeyUHHNHMGEHDFAEM-BEEDKBRMSA-N
MW356.40 g/mol
LogP3.37
Rot. Bonds5

About [(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid

[(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid (PubChem CID 137441238) has the molecular formula C20H21FN2O3 and a molecular weight of 356.40 g/mol. Its IUPAC name is [(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
PubChem CID137441238
Molecular FormulaC20H21FN2O3
Molecular Weight356.40 g/mol
Exact Mass356.15
IUPAC Name[(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
SMILESCCC(C(=O)N[C@H]1Cc2ccccc2[C@@H]1NC(=O)O)c1ccc(F)cc1
InChIInChI=1S/C20H21FN2O3/c1-2-15(12-7-9-14(21)10-8-12)19(24)22-17-11-13-5-3-4-6-16(13)18(17)23-20(25)26/h3-10,15,17-18,23H,2,11H2,1H3,(H,22,24)(H,25,26)/t15?,17-,18-/m0/s1
InChIKeyUHHNHMGEHDFAEM-BEEDKBRMSA-N
XLogP3.37
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

[(1S,2S)-2-[[(2S)-2-(4-fluorophenyl)butanoyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 130277303
(2S)-N-[(1S,2S)-1-amino-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)butanamide
CID 130277790
[(1S,2S)-2-[[2-cyclopropyl-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamic acid
CID 137441284
(2S)-N-[(1S,2S)-1-(2,2-difluoroethylamino)-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)propanamide
CID 137441352
3-hydroxy-N-[(2S)-1-(methylamino)-2,3-dihydro-1H-inden-2-yl]-2-phenylpropanamide
CID 130292861
(2S)-2-amino-N-[(1R,2R)-1-ethoxy-2,3-dihydro-1H-inden-2-yl]-2-(4-fluorophenyl)acetamide
CID 130277377
2-[2-(4-fluorophenyl)butanoyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 120534059
2-amino-2-(4-fluorophenyl)-N-[(1R,2R)-1-methyl-2,3-dihydro-1H-inden-2-yl]acetamide;hydrochloride
CID 137441281
tert-butyl N-[(2S)-2-[[2-(3-fluoroazetidin-1-yl)-2-(4-fluorophenyl)acetyl]amino]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 130292960
(2S)-2-(cyclopropylmethylamino)-2-(4-fluorophenyl)-N-[(1S,2S)-1-methoxy-2,3-dihydro-1H-inden-2-yl]acetamide
CID 137441244
2-(4-fluorophenyl)-N-[(1R,2R)-1-(3-hydroxyazetidin-1-yl)-2,3-dihydro-1H-inden-2-yl]propanamide
CID 137441290
2-(4-fluorophenyl)-N-[1-(1-phenylethylamino)piperidin-4-yl]butanamide
CID 91064573

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The IUPAC name of [(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid (CID 137441238) is [(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid.
What is the SMILES notation for [(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The canonical SMILES for [(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid is CCC(C(=O)N[C@H]1Cc2ccccc2[C@@H]1NC(=O)O)c1ccc(F)cc1.
What is the InChIKey of [(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
The InChIKey is UHHNHMGEHDFAEM-BEEDKBRMSA-N. The full InChI is InChI=1S/C20H21FN2O3/c1-2-15(12-7-9-14(21)10-8-12)19(24)22-17-11-13-5-3-4-6-16(13)18(17)23-20(25)26/h3-10,15,17-18,23H,2,11H2,1H3,(H,22,24)(H,25,26)/t15?,17-,18-/m0/s1.
What are the key properties of [(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid?
[(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid has a molecular weight of 356.40 g/mol, XLogP of 3.37, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-[2-(4-fluorophenyl)butanoylamino]-2,3-dihydro-1H-inden-1-yl]carbamic acid is sourced from PubChem (CID 137441238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).