(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid

C22H19F2NO7 — CID 121301389

IUPAC(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCOc1ccc2c(c1)O[C@@H](C(=O)O)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C22H19F2NO7/c1-29-12-3-4-13-14(10-18(19(26)27)30-16(13)9-12)25-20(28)21(6-7-21)11-2-5-15-17(8-11)32-22(23,24)31-15/h2-5,8-9,14,18H,6-7,10H2,1H3,(H,25,28)(H,26,27)/t14-,18+/m0/s1
InChIKeyYZCXEGOOJKXITN-KBXCAEBGSA-N
MW447.39 g/mol
LogP3.14
Rot. Bonds5

About (2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid

(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid (PubChem CID 121301389) has the molecular formula C22H19F2NO7 and a molecular weight of 447.39 g/mol. Its IUPAC name is (2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
PubChem CID121301389
Molecular FormulaC22H19F2NO7
Molecular Weight447.39 g/mol
Exact Mass447.11
IUPAC Name(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid
SMILESCOc1ccc2c(c1)O[C@@H](C(=O)O)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1
InChIInChI=1S/C22H19F2NO7/c1-29-12-3-4-13-14(10-18(19(26)27)30-16(13)9-12)25-20(28)21(6-7-21)11-2-5-15-17(8-11)32-22(23,24)31-15/h2-5,8-9,14,18H,6-7,10H2,1H3,(H,25,28)(H,26,27)/t14-,18+/m0/s1
InChIKeyYZCXEGOOJKXITN-KBXCAEBGSA-N
XLogP3.14
TPSA103.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.39
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid with MolForge

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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-(7-methoxy-2-phenyl-3,4-dihydro-2H-chromen-4-yl)cyclopropane-1-carboxamide
CID 121301272
(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,3-dihydroxypropan-2-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 121301145
(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-N-(1,1-dihydroxythian-4-yl)-7-methoxy-3,4-dihydro-2H-chromene-2-carboxamide
CID 121301491
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S)-7-methoxy-2-(1,4-oxazepane-2-carbonyl)-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 151175406
methyl 6-[(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]pyridine-3-carboxylate
CID 121301406
3-[4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-3,4-dihydro-2H-chromen-2-yl]cyclobutane-1-carboxylic acid
CID 121301131
3-[(2R,4R)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-(trifluoromethyl)-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
CID 121301020
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R)-2-[3-(hydroxymethyl)phenyl]-3,4-dihydro-2H-chromen-4-yl]cyclopropane-1-carboxamide
CID 121301194
4-[(2S,4S)-4-[[(7R)-2,2-difluoro-7-methyl-6H-furo[2,3-f][1,3]benzodioxole-7-carbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromen-2-yl]cyclohexane-1-carboxylic acid
CID 138597022
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2S,4S,6S)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide
CID 121308098
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-N-[(2R,4S,6R)-2-methyl-6-phenyloxan-4-yl]cyclopropane-1-carboxamide
CID 121308099
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-1-phenylcyclopentane-1-carboxamide
CID 133166404

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid (CID 121301389) is (2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid is COc1ccc2c(c1)O[C@@H](C(=O)O)C[C@@H]2NC(=O)C1(c2ccc3c(c2)OC(F)(F)O3)CC1.
What is the InChIKey of (2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid?
The InChIKey is YZCXEGOOJKXITN-KBXCAEBGSA-N. The full InChI is InChI=1S/C22H19F2NO7/c1-29-12-3-4-13-14(10-18(19(26)27)30-16(13)9-12)25-20(28)21(6-7-21)11-2-5-15-17(8-11)32-22(23,24)31-15/h2-5,8-9,14,18H,6-7,10H2,1H3,(H,25,28)(H,26,27)/t14-,18+/m0/s1.
What are the key properties of (2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid?
(2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid has a molecular weight of 447.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-[[1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropanecarbonyl]amino]-7-methoxy-3,4-dihydro-2H-chromene-2-carboxylic acid is sourced from PubChem (CID 121301389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).