[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone

C21H29NO3 — CID 129324469

IUPAC[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
SMILESCC1(C)C[C@@]2(C[C@@H]2C(=O)N2CCC[C@H]2C(C)(C)O)c2ccccc2O1
InChIInChI=1S/C21H29NO3/c1-19(2)13-21(14-8-5-6-9-16(14)25-19)12-15(21)18(23)22-11-7-10-17(22)20(3,4)24/h5-6,8-9,15,17,24H,7,10-13H2,1-4H3/t15-,17+,21+/m1/s1
InChIKeyNFDNTPDUTWFLFI-KUDFPVQQSA-N
MW343.47 g/mol
LogP3.27
Rot. Bonds2

About [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone

[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 129324469) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
PubChem CID129324469
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
SMILESCC1(C)C[C@@]2(C[C@@H]2C(=O)N2CCC[C@H]2C(C)(C)O)c2ccccc2O1
InChIInChI=1S/C21H29NO3/c1-19(2)13-21(14-8-5-6-9-16(14)25-19)12-15(21)18(23)22-11-7-10-17(22)20(3,4)24/h5-6,8-9,15,17,24H,7,10-13H2,1-4H3/t15-,17+,21+/m1/s1
InChIKeyNFDNTPDUTWFLFI-KUDFPVQQSA-N
XLogP3.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 129325464
(1'S,4R)-2,2-dimethyl-N-[2-(oxolan-2-yl)ethyl]spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide
CID 128969545
(1'S,4R)-N-cyclopropyl-2,2-dimethyl-N-[[(3S)-oxolan-3-yl]methyl]spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide
CID 129324944
(1'S,4R)-N-[(2S)-1-ethylsulfonylpropan-2-yl]-N,2,2-trimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide
CID 129324486
(1'S,4R)-2,2-dimethyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)spiro[3H-chromene-4,2'-cyclopropane]-1'-carboxamide
CID 128969667
(2R)-2-hydroxy-1-[(2R)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-2-phenylethanone
CID 97330210
(E)-1-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-phenylprop-2-en-1-one
CID 13430534
4-(cyclopropylmethylamino)-2,2-dimethyl-3H-chromene-4-carboxamide
CID 81141952
(2R)-1-(spiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carbonyl)piperidine-2-carboxylic acid
CID 120689782
(2-chlorophenyl) 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175094409
(2-fluorophenyl) 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175350833
[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-[(1R,2R)-2-(3-methylthiophen-2-yl)cyclopropyl]methanone
CID 129423576

Frequently Asked Questions

What is the IUPAC name of [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone (CID 129324469) is [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone is CC1(C)C[C@@]2(C[C@@H]2C(=O)N2CCC[C@H]2C(C)(C)O)c2ccccc2O1.
What is the InChIKey of [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is NFDNTPDUTWFLFI-KUDFPVQQSA-N. The full InChI is InChI=1S/C21H29NO3/c1-19(2)13-21(14-8-5-6-9-16(14)25-19)12-15(21)18(23)22-11-7-10-17(22)20(3,4)24/h5-6,8-9,15,17,24H,7,10-13H2,1-4H3/t15-,17+,21+/m1/s1.
What are the key properties of [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone?
[(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 343.47 g/mol, XLogP of 3.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1'S,4R)-2,2-dimethylspiro[3H-chromene-4,2'-cyclopropane]-1'-yl]-[(2S)-2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 129324469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).