tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate

C21H32N2O5S — CID 91541065

IUPACtert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2[C@H]1CS(=O)NCC1COC(C)(C)O1
InChIInChI=1S/C21H32N2O5S/c1-20(2,3)28-19(24)23-18-10-14-8-6-7-9-16(14)17(18)13-29(25)22-11-15-12-26-21(4,5)27-15/h6-9,15,17-18,22H,10-13H2,1-5H3,(H,23,24)/t15?,17-,18-,29?/m1/s1
InChIKeyOIZAUUYKNZELKN-KUCJEMBMSA-N
MW424.56 g/mol
LogP2.62
Rot. Bonds6

About tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate

tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate (PubChem CID 91541065) has the molecular formula C21H32N2O5S and a molecular weight of 424.56 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate
PubChem CID91541065
Molecular FormulaC21H32N2O5S
Molecular Weight424.56 g/mol
Exact Mass424.20
IUPAC Nametert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2[C@H]1CS(=O)NCC1COC(C)(C)O1
InChIInChI=1S/C21H32N2O5S/c1-20(2,3)28-19(24)23-18-10-14-8-6-7-9-16(14)17(18)13-29(25)22-11-15-12-26-21(4,5)27-15/h6-9,15,17-18,22H,10-13H2,1-5H3,(H,23,24)/t15?,17-,18-,29?/m1/s1
InChIKeyOIZAUUYKNZELKN-KUCJEMBMSA-N
XLogP2.62
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[(1R)-1-(hydroxymethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 59684529
tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
CID 142999076
tert-butyl N-[(2R,3R,4R)-3-hydroxy-4-propan-2-yloxy-1,2,3,4-tetrahydronaphthalen-2-yl]carbamate
CID 18646598
tert-butyl N-[(3S,4S)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]carbamate
CID 146234658
tert-butyl N-[(1R,2S)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 142301737
tert-butyl N-[(1R,2R)-2-methyl-2,3-dihydro-1H-inden-1-yl]carbamate
CID 163763965
methyl 2-[(4R,5R)-2,2-dimethyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dioxan-4-yl]acetate
CID 102166668
tert-butyl N-[4-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methylamino]-4-methylpentyl]carbamate
CID 154787554
tert-butyl N-(2,2-dimethyl-1,3-dioxan-5-yl)carbamate
CID 68605714
methyl acetate;methyl 3-cyclopropyl-2-[(1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-inden-1-yl]propanoate
CID 86642164
N-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]hydroxylamine
CID 23541087
(2R)-2-[4-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67001504

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate (CID 91541065) is tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1Cc2ccccc2[C@H]1CS(=O)NCC1COC(C)(C)O1.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
The InChIKey is OIZAUUYKNZELKN-KUCJEMBMSA-N. The full InChI is InChI=1S/C21H32N2O5S/c1-20(2,3)28-19(24)23-18-10-14-8-6-7-9-16(14)17(18)13-29(25)22-11-15-12-26-21(4,5)27-15/h6-9,15,17-18,22H,10-13H2,1-5H3,(H,23,24)/t15?,17-,18-,29?/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate?
tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate has a molecular weight of 424.56 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylsulfinamoylmethyl]-2,3-dihydro-1H-inden-2-yl]carbamate is sourced from PubChem (CID 91541065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).