propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate

C21H31NO6 — CID 68950137

IUPACpropan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate
SMILESCC(C)OC(=O)Cc1ccc2c(c1)C(NC(=O)OC(C)(C)C)C(O)C(C)(C)O2
InChIInChI=1S/C21H31NO6/c1-12(2)26-16(23)11-13-8-9-15-14(10-13)17(18(24)21(6,7)27-15)22-19(25)28-20(3,4)5/h8-10,12,17-18,24H,11H2,1-7H3,(H,22,25)
InChIKeyLPIUXPLJLQONSZ-UHFFFAOYSA-N
MW393.48 g/mol
LogP3.28
Rot. Bonds4

About propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate

propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate (PubChem CID 68950137) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate
PubChem CID68950137
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Namepropan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate
SMILESCC(C)OC(=O)Cc1ccc2c(c1)C(NC(=O)OC(C)(C)C)C(O)C(C)(C)O2
InChIInChI=1S/C21H31NO6/c1-12(2)26-16(23)11-13-8-9-15-14(10-13)17(18(24)21(6,7)27-15)22-19(25)28-20(3,4)5/h8-10,12,17-18,24H,11H2,1-7H3,(H,22,25)
InChIKeyLPIUXPLJLQONSZ-UHFFFAOYSA-N
XLogP3.28
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[3-hydroxy-2,2-dimethyl-6-[2-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]-3,4-dihydrochromen-4-yl]carbamate
CID 68949845
tert-butyl N-[(3S,4R)-6-chloro-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]carbamate
CID 15743518
(3S,4R)-6-[(4-fluorophenyl)methylamino]-2,2-dimethyl-4-propan-2-yloxy-3,4-dihydrochromen-3-ol
CID 102270302
tert-butyl N-[(3S,4S)-7-chloro-3-[(2S)-2-hydroxypropoxy]-3,4-dihydro-2H-chromen-4-yl]carbamate
CID 177204839
4-fluoro-N-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-propan-2-yl-3,4-dihydrochromen-4-yl]benzamide
CID 54226474
tert-butyl 2-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)carbamoyl]piperidine-1-carboxylate
CID 57285820
tert-butyl 2-[benzyl-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]amino]acetate
CID 10717117
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
N-[3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]furan-2-carboxamide
CID 19824178
tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2,4,6-trien-14-yl]-1-oxopropan-2-yl]carbamate
CID 110144482
tert-butyl N-[(2R)-1-[(1R,10R,12S,17R)-4-chloro-9,9-dimethyl-8,18-dioxa-14-azatetracyclo[8.8.0.02,7.012,17]octadeca-2(7),3,5-trien-14-yl]-1-oxopropan-2-yl]carbamate
CID 110144481
propan-2-yl 3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 22406400

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate?
The IUPAC name of propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate (CID 68950137) is propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate?
The canonical SMILES for propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate is CC(C)OC(=O)Cc1ccc2c(c1)C(NC(=O)OC(C)(C)C)C(O)C(C)(C)O2.
What is the InChIKey of propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate?
The InChIKey is LPIUXPLJLQONSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-12(2)26-16(23)11-13-8-9-15-14(10-13)17(18(24)21(6,7)27-15)22-19(25)28-20(3,4)5/h8-10,12,17-18,24H,11H2,1-7H3,(H,22,25).
What are the key properties of propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate?
propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate has a molecular weight of 393.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[3-hydroxy-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydrochromen-6-yl]acetate is sourced from PubChem (CID 68950137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).