phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate

C27H37N3O4S — CID 156734430

IUPACphenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate
SMILESC[C@H](N[S@@](=O)C(C)(C)C)c1ccc(C2(N3CCN(C(=O)Oc4ccccc4)CC3)CCOC2)cc1
InChIInChI=1S/C27H37N3O4S/c1-21(28-35(32)26(2,3)4)22-10-12-23(13-11-22)27(14-19-33-20-27)30-17-15-29(16-18-30)25(31)34-24-8-6-5-7-9-24/h5-13,21,28H,14-20H2,1-4H3/t21-,27?,35-/m0/s1
InChIKeyFUNIONBRIRCTCW-LXZVIMNDSA-N
MW499.68 g/mol
LogP4.23
Rot. Bonds6

About phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate

phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate (PubChem CID 156734430) has the molecular formula C27H37N3O4S and a molecular weight of 499.68 g/mol. Its IUPAC name is phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Namephenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate
PubChem CID156734430
Molecular FormulaC27H37N3O4S
Molecular Weight499.68 g/mol
Exact Mass499.25
IUPAC Namephenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate
SMILESC[C@H](N[S@@](=O)C(C)(C)C)c1ccc(C2(N3CCN(C(=O)Oc4ccccc4)CC3)CCOC2)cc1
InChIInChI=1S/C27H37N3O4S/c1-21(28-35(32)26(2,3)4)22-10-12-23(13-11-22)27(14-19-33-20-27)30-17-15-29(16-18-30)25(31)34-24-8-6-5-7-9-24/h5-13,21,28H,14-20H2,1-4H3/t21-,27?,35-/m0/s1
InChIKeyFUNIONBRIRCTCW-LXZVIMNDSA-N
XLogP4.23
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.68
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate with MolForge

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Related Compounds

phenyl 4-[3-[4-[(1S)-1-(tert-butylsulfinylamino)ethyl]phenyl]pentan-3-yl]piperazine-1-carboxylate
CID 167293065
phenyl 4-[1-[4-[(1S)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
CID 156734372
phenyl 4-[1-[4-[(1R)-1-aminoethyl]phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
CID 156734461
phenyl 4-[1-[4-(2-aminopropan-2-yl)phenyl]-4,4-difluorocyclohexyl]piperazine-1-carboxylate
CID 156734398
(R)-2-methyl-N-[(1S)-1-[4-(1-methylcyclopropyl)phenyl]ethyl]propane-2-sulfinamide
CID 90347560
phenyl 4-tert-butylpiperazine-1-carboxylate
CID 61068784
methyl 4-(1-methyl-4-phenylpiperidin-4-yl)piperazine-1-carboxylate
CID 110409495
phenyl 4-methyl-4-(methylamino)piperidine-1-carboxylate
CID 113282998
phenyl 3-tert-butyl-4-hydroxy-4-methyl-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
CID 19814376
phenyl 4-phenyl-1,4-diazepane-1-carboxylate
CID 110873802
phenyl 4-propanoylpiperazine-1-carboxylate
CID 46228295
2-methyl-N-[1-(4-naphthalen-2-yloxyphenyl)ethyl]propane-2-sulfinamide
CID 154591461

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate?
The IUPAC name of phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate (CID 156734430) is phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate?
The canonical SMILES for phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate is C[C@H](N[S@@](=O)C(C)(C)C)c1ccc(C2(N3CCN(C(=O)Oc4ccccc4)CC3)CCOC2)cc1.
What is the InChIKey of phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate?
The InChIKey is FUNIONBRIRCTCW-LXZVIMNDSA-N. The full InChI is InChI=1S/C27H37N3O4S/c1-21(28-35(32)26(2,3)4)22-10-12-23(13-11-22)27(14-19-33-20-27)30-17-15-29(16-18-30)25(31)34-24-8-6-5-7-9-24/h5-13,21,28H,14-20H2,1-4H3/t21-,27?,35-/m0/s1.
What are the key properties of phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate?
phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate has a molecular weight of 499.68 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-[3-[4-[(1S)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]phenyl]oxolan-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 156734430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).