tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate

C23H34N2O4S — CID 170030621

IUPACtert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate
SMILESCC1C(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1CCC(=S)Nc1cccc2c1CCO2
InChIInChI=1S/C23H34N2O4S/c1-15-16(14-25(12-10-19(15)26)22(27)29-23(2,3)4)8-9-21(30)24-18-6-5-7-20-17(18)11-13-28-20/h5-7,15-16,19,26H,8-14H2,1-4H3,(H,24,30)/t15?,16-,19?/m0/s1
InChIKeyNSBOVRCDUIMDFT-WUJZJPHMSA-N
MW434.60 g/mol
LogP4.39
Rot. Bonds4

About tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate

tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate (PubChem CID 170030621) has the molecular formula C23H34N2O4S and a molecular weight of 434.60 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate
PubChem CID170030621
Molecular FormulaC23H34N2O4S
Molecular Weight434.60 g/mol
Exact Mass434.22
IUPAC Nametert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate
SMILESCC1C(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1CCC(=S)Nc1cccc2c1CCO2
InChIInChI=1S/C23H34N2O4S/c1-15-16(14-25(12-10-19(15)26)22(27)29-23(2,3)4)8-9-21(30)24-18-6-5-7-20-17(18)11-13-28-20/h5-7,15-16,19,26H,8-14H2,1-4H3,(H,24,30)/t15?,16-,19?/m0/s1
InChIKeyNSBOVRCDUIMDFT-WUJZJPHMSA-N
XLogP4.39
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.60
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl (2S,3S,4S)-4-amino-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)-2-methylpiperidine-1-carboxylate
CID 170031712
tert-butyl 4-hydroxy-3-(3-methylbutyl)piperidine-1-carboxylate
CID 114451997
tert-butyl (2R,4S,5R)-4-amino-5-[[(2,3-dihydro-1-benzofuran-4-ylamino)-sulfanylmethyl]amino]-2-methylpiperidine-1-carboxylate
CID 170031722
tert-butyl (4R)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 118535016
tert-butyl 3-(7,8-dihydrofuro[3,2-e][1,3]benzothiazol-2-ylamino)-5-methylazepane-1-carboxylate
CID 170030926
tert-butyl 3-butyl-4-hydroxypiperidine-1-carboxylate
CID 114452023
tert-butyl (3R)-3-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)pyrrolidine-1-carboxylate
CID 71629432
tert-butyl (4S,5R)-4-hydroxy-5-methylazepane-1-carboxylate
CID 124523390
tert-butyl N-[(2S)-3-(2,3-dihydro-1-benzofuran-4-ylcarbamothioylamino)hex-4-yn-2-yl]carbamate
CID 156812573
tert-butyl 4-[[(4S)-3,4-dihydro-2H-chromen-4-yl]carbamoyl]piperidine-1-carboxylate
CID 9193212
tert-butyl (3S)-4-[2-(3,4-dihydro-2H-chromen-4-yl)acetyl]-3-methylpiperazine-1-carboxylate
CID 75435243
tert-butyl 4-[[2-(carbamothioylamino)phenoxy]methyl]piperidine-1-carboxylate
CID 169358975

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate (CID 170030621) is tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate is CC1C(O)CCN(C(=O)OC(C)(C)C)C[C@@H]1CCC(=S)Nc1cccc2c1CCO2.
What is the InChIKey of tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate?
The InChIKey is NSBOVRCDUIMDFT-WUJZJPHMSA-N. The full InChI is InChI=1S/C23H34N2O4S/c1-15-16(14-25(12-10-19(15)26)22(27)29-23(2,3)4)8-9-21(30)24-18-6-5-7-20-17(18)11-13-28-20/h5-7,15-16,19,26H,8-14H2,1-4H3,(H,24,30)/t15?,16-,19?/m0/s1.
What are the key properties of tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate?
tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate has a molecular weight of 434.60 g/mol, XLogP of 4.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-(2,3-dihydro-1-benzofuran-4-ylamino)-3-sulfanylidenepropyl]-5-hydroxy-4-methylazepane-1-carboxylate is sourced from PubChem (CID 170030621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).