tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate

C25H30N2O4 — CID 10717117

IUPACtert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C25H30N2O4/c1-24(2,3)31-21(28)16-27(15-17-9-7-6-8-10-17)22-19-13-18(14-26)11-12-20(19)30-25(4,5)23(22)29/h6-13,22-23,29H,15-16H2,1-5H3/t22-,23+/m0/s1
InChIKeyGVVBCFURURYWHN-XZOQPEGZSA-N
MW422.53 g/mol
LogP3.98
Rot. Bonds5

About tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate

tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate (PubChem CID 10717117) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate
PubChem CID10717117
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Nametert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(Cc1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C25H30N2O4/c1-24(2,3)31-21(28)16-27(15-17-9-7-6-8-10-17)22-19-13-18(14-26)11-12-20(19)30-25(4,5)23(22)29/h6-13,22-23,29H,15-16H2,1-5H3/t22-,23+/m0/s1
InChIKeyGVVBCFURURYWHN-XZOQPEGZSA-N
XLogP3.98
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate with MolForge

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Related Compounds

N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-phenylmethoxyformamide
CID 18645538
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide
CID 54513030
tert-butyl (2S)-2-[[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-methylamino]-3-methylbutanoate
CID 73355742
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849
(3R,4S)-4-(N-[(Z)-2-amino-4-oxopent-2-enyl]anilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 18666823
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845
N-[2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)ethyl]acetamide
CID 10643444
2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide
CID 10670721
(3R)-3-hydroxy-2,2-dimethyl-4-[N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]anilino]-3,4-dihydrochromene-6-carbonitrile
CID 67800222
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 57162427
1-(2-benzyl-1,3-dihydroisoindol-5-yl)-1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]urea
CID 57229166
1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
CID 18950772

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate (CID 10717117) is tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate is CC(C)(C)OC(=O)CN(Cc1ccccc1)[C@H]1c2cc(C#N)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate?
The InChIKey is GVVBCFURURYWHN-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-24(2,3)31-21(28)16-27(15-17-9-7-6-8-10-17)22-19-13-18(14-26)11-12-20(19)30-25(4,5)23(22)29/h6-13,22-23,29H,15-16H2,1-5H3/t22-,23+/m0/s1.
What are the key properties of tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate?
tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate has a molecular weight of 422.53 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate is sourced from PubChem (CID 10717117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).