tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate

C31H33Cl2NO6S — CID 67591711

IUPACtert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C1COC(=O)[C@@H]1Cc1ccc(S(=O)(=O)Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C31H33Cl2NO6S/c1-31(2,3)40-30(36)34-28(17-20-8-5-4-6-9-20)24-18-39-29(35)23(24)16-21-12-14-22(15-13-21)41(37,38)19-25-26(32)10-7-11-27(25)33/h4-15,23-24,28H,16-19H2,1-3H3,(H,34,36)/t23-,24?,28?/m1/s1
InChIKeyWEWWOESFHGAGLZ-QXIWCURZSA-N
MW618.58 g/mol
LogP6.43
Rot. Bonds9

About tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate

tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate (PubChem CID 67591711) has the molecular formula C31H33Cl2NO6S and a molecular weight of 618.58 g/mol. Its IUPAC name is tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate
PubChem CID67591711
Molecular FormulaC31H33Cl2NO6S
Molecular Weight618.58 g/mol
Exact Mass617.14
IUPAC Nametert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cc1ccccc1)C1COC(=O)[C@@H]1Cc1ccc(S(=O)(=O)Cc2c(Cl)cccc2Cl)cc1
InChIInChI=1S/C31H33Cl2NO6S/c1-31(2,3)40-30(36)34-28(17-20-8-5-4-6-9-20)24-18-39-29(35)23(24)16-21-12-14-22(15-13-21)41(37,38)19-25-26(32)10-7-11-27(25)33/h4-15,23-24,28H,16-19H2,1-3H3,(H,34,36)/t23-,24?,28?/m1/s1
InChIKeyWEWWOESFHGAGLZ-QXIWCURZSA-N
XLogP6.43
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.58
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate (CID 67591711) is tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate is CC(C)(C)OC(=O)NC(Cc1ccccc1)C1COC(=O)[C@@H]1Cc1ccc(S(=O)(=O)Cc2c(Cl)cccc2Cl)cc1.
What is the InChIKey of tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate?
The InChIKey is WEWWOESFHGAGLZ-QXIWCURZSA-N. The full InChI is InChI=1S/C31H33Cl2NO6S/c1-31(2,3)40-30(36)34-28(17-20-8-5-4-6-9-20)24-18-39-29(35)23(24)16-21-12-14-22(15-13-21)41(37,38)19-25-26(32)10-7-11-27(25)33/h4-15,23-24,28H,16-19H2,1-3H3,(H,34,36)/t23-,24?,28?/m1/s1.
What are the key properties of tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate?
tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate has a molecular weight of 618.58 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4R)-4-[[4-[(2,6-dichlorophenyl)methylsulfonyl]phenyl]methyl]-5-oxooxolan-3-yl]-2-phenylethyl]carbamate is sourced from PubChem (CID 67591711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).