tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate

C20H31NO4S — CID 131733435

IUPACtert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H](O)c1cccc(OCC2CCCSC2)c1
InChIInChI=1S/C20H31NO4S/c1-20(2,3)25-19(23)21-10-9-18(22)16-7-4-8-17(12-16)24-13-15-6-5-11-26-14-15/h4,7-8,12,15,18,22H,5-6,9-11,13-14H2,1-3H3,(H,21,23)/t15?,18-/m1/s1
InChIKeyDSWAZDDDYLKERE-KPMSDPLLSA-N
MW381.54 g/mol
LogP4.16
Rot. Bonds7

About tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate

tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate (PubChem CID 131733435) has the molecular formula C20H31NO4S and a molecular weight of 381.54 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate
PubChem CID131733435
Molecular FormulaC20H31NO4S
Molecular Weight381.54 g/mol
Exact Mass381.20
IUPAC Nametert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCC[C@@H](O)c1cccc(OCC2CCCSC2)c1
InChIInChI=1S/C20H31NO4S/c1-20(2,3)25-19(23)21-10-9-18(22)16-7-4-8-17(12-16)24-13-15-6-5-11-26-14-15/h4,7-8,12,15,18,22H,5-6,9-11,13-14H2,1-3H3,(H,21,23)/t15?,18-/m1/s1
InChIKeyDSWAZDDDYLKERE-KPMSDPLLSA-N
XLogP4.16
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate (CID 131733435) is tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate is CC(C)(C)OC(=O)NCC[C@@H](O)c1cccc(OCC2CCCSC2)c1.
What is the InChIKey of tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate?
The InChIKey is DSWAZDDDYLKERE-KPMSDPLLSA-N. The full InChI is InChI=1S/C20H31NO4S/c1-20(2,3)25-19(23)21-10-9-18(22)16-7-4-8-17(12-16)24-13-15-6-5-11-26-14-15/h4,7-8,12,15,18,22H,5-6,9-11,13-14H2,1-3H3,(H,21,23)/t15?,18-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate?
tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate has a molecular weight of 381.54 g/mol, XLogP of 4.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-hydroxy-3-[3-(thian-3-ylmethoxy)phenyl]propyl]carbamate is sourced from PubChem (CID 131733435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).