tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate

C20H29N3O5S — CID 171775340

IUPACtert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)C3CCNCC3)cc2)C1
InChIInChI=1S/C20H29N3O5S/c1-20(2,3)28-19(25)22-14-12-18(24)23(13-14)15-4-6-16(7-5-15)29(26,27)17-8-10-21-11-9-17/h4-7,14,17,21H,8-13H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyYICRSSAMELALRY-CQSZACIVSA-N
MW423.54 g/mol
LogP1.84
Rot. Bonds4

About tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate (PubChem CID 171775340) has the molecular formula C20H29N3O5S and a molecular weight of 423.54 g/mol. Its IUPAC name is tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate
PubChem CID171775340
Molecular FormulaC20H29N3O5S
Molecular Weight423.54 g/mol
Exact Mass423.18
IUPAC Nametert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)C3CCNCC3)cc2)C1
InChIInChI=1S/C20H29N3O5S/c1-20(2,3)28-19(25)22-14-12-18(24)23(13-14)15-4-6-16(7-5-15)29(26,27)17-8-10-21-11-9-17/h4-7,14,17,21H,8-13H2,1-3H3,(H,22,25)/t14-/m1/s1
InChIKeyYICRSSAMELALRY-CQSZACIVSA-N
XLogP1.84
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.54
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[1-(4-methylphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 122445967
tert-butyl N-[1-(3-nitrophenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 156663121
tert-butyl N-(2-oxo-1-phenylpiperidin-4-yl)carbamate
CID 118610098
tert-butyl N-[1-[4-[(3-fluorophenyl)methoxy]phenyl]-5-oxopyrrolidin-3-yl]carbamate
CID 68615181
methyl N-[1-(4-ethoxyphenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 43971090
tert-butyl N-[4-(4-fluorosulfonyl-2-oxopyrrolidin-1-yl)phenyl]carbamate
CID 168713501
tert-butyl N-[(3S)-1-methyl-5-oxopyrrolidin-3-yl]carbamate
CID 45092180
tert-butyl N-piperidin-4-ylcarbamate;pyridin-2-amine
CID 174858928
benzyl 4-[4-[(4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopyrrolidin-1-yl]phenyl]sulfinylpiperidine-1-carboxylate
CID 171775356
tert-butyl N-[(3S)-1-piperidin-4-ylpiperidin-3-yl]carbamate
CID 124909009
tert-butyl N-[(3S)-1-(4-chlorophenyl)sulfonylpyrrolidin-3-yl]carbamate
CID 129375288
tert-butyl N-piperidin-4-ylcarbamate;formic acid
CID 22990009

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate (CID 171775340) is tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CC(=O)N(c2ccc(S(=O)(=O)C3CCNCC3)cc2)C1.
What is the InChIKey of tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate?
The InChIKey is YICRSSAMELALRY-CQSZACIVSA-N. The full InChI is InChI=1S/C20H29N3O5S/c1-20(2,3)28-19(25)22-14-12-18(24)23(13-14)15-4-6-16(7-5-15)29(26,27)17-8-10-21-11-9-17/h4-7,14,17,21H,8-13H2,1-3H3,(H,22,25)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate has a molecular weight of 423.54 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-5-oxo-1-(4-piperidin-4-ylsulfonylphenyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 171775340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).