tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate

C18H27NO3S — CID 142999076

IUPACtert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1Cc2ccccc2[C@H]1CSCCCO
InChIInChI=1S/C18H27NO3S/c1-18(2,3)22-17(21)19-16-11-13-7-4-5-8-14(13)15(16)12-23-10-6-9-20/h4-5,7-8,15-16,20H,6,9-12H2,1-3H3,(H,19,21)/t15-,16?/m1/s1
InChIKeyAWJTVFBNKDDZJA-AAFJCEBUSA-N
MW337.49 g/mol
LogP3.34
Rot. Bonds6

About tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate

tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate (PubChem CID 142999076) has the molecular formula C18H27NO3S and a molecular weight of 337.49 g/mol. Its IUPAC name is tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
PubChem CID142999076
Molecular FormulaC18H27NO3S
Molecular Weight337.49 g/mol
Exact Mass337.17
IUPAC Nametert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1Cc2ccccc2[C@H]1CSCCCO
InChIInChI=1S/C18H27NO3S/c1-18(2,3)22-17(21)19-16-11-13-7-4-5-8-14(13)15(16)12-23-10-6-9-20/h4-5,7-8,15-16,20H,6,9-12H2,1-3H3,(H,19,21)/t15-,16?/m1/s1
InChIKeyAWJTVFBNKDDZJA-AAFJCEBUSA-N
XLogP3.34
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate (CID 142999076) is tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate is CC(C)(C)OC(=O)NC1Cc2ccccc2[C@H]1CSCCCO.
What is the InChIKey of tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate?
The InChIKey is AWJTVFBNKDDZJA-AAFJCEBUSA-N. The full InChI is InChI=1S/C18H27NO3S/c1-18(2,3)22-17(21)19-16-11-13-7-4-5-8-14(13)15(16)12-23-10-6-9-20/h4-5,7-8,15-16,20H,6,9-12H2,1-3H3,(H,19,21)/t15-,16?/m1/s1.
What are the key properties of tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate?
tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate has a molecular weight of 337.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R)-1-(3-hydroxypropylsulfanylmethyl)-2,3-dihydro-1H-inden-2-yl]carbamate is sourced from PubChem (CID 142999076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).