tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate

C18H27N3O5S — CID 100741005

IUPACtert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(C(=O)CNS(C)(=O)=O)C[C@H]1c1ccccc1
InChIInChI=1S/C18H27N3O5S/c1-18(2,3)26-17(23)20-15-12-21(16(22)10-19-27(4,24)25)11-14(15)13-8-6-5-7-9-13/h5-9,14-15,19H,10-12H2,1-4H3,(H,20,23)/t14-,15+/m0/s1
InChIKeyCYNSFEPHQKLFQO-LSDHHAIUSA-N
MW397.50 g/mol
LogP1.05
Rot. Bonds5

About tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate (PubChem CID 100741005) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate
PubChem CID100741005
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Nametert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(C(=O)CNS(C)(=O)=O)C[C@H]1c1ccccc1
InChIInChI=1S/C18H27N3O5S/c1-18(2,3)26-17(23)20-15-12-21(16(22)10-19-27(4,24)25)11-14(15)13-8-6-5-7-9-13/h5-9,14-15,19H,10-12H2,1-4H3,(H,20,23)/t14-,15+/m0/s1
InChIKeyCYNSFEPHQKLFQO-LSDHHAIUSA-N
XLogP1.05
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3R,4S)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]acetamide
CID 72917936
tert-butyl N-[(3R,4R)-1-benzyl-4-phenylpyrrolidin-3-yl]carbamate
CID 124748766
tert-butyl N-[(3S,4R)-1-(2-methoxypropyl)-4-phenylpyrrolidin-3-yl]carbamate
CID 175109136
tert-butyl N-[(3S,4R)-4-(3-fluorophenyl)-1-propanoylpyrrolidin-3-yl]carbamate
CID 126818832
tert-butyl N-[4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]carbamate
CID 175382566
tert-butyl N-[(1S)-2-phenylcyclopropyl]carbamate
CID 58486461
tert-butyl N-[(3R,4R)-4-phenyl-1-(2,2,2-trifluoroacetyl)piperidin-3-yl]carbamate
CID 142693881
tert-butyl N-[(1S,2R)-2-phenylcyclopropyl]carbamate;carbonic acid
CID 70980362
tert-butyl N-[(3S,4R)-1-[(6-chloro-2-pyridinyl)methyl]-4-phenylpyrrolidin-3-yl]carbamate
CID 100738459
benzyl (2S)-5-[(3S,4R)-3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 59367082
benzyl (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-methylsulfonyloxypiperidine-1-carboxylate
CID 88862464
tert-butyl N-[(3S,4S)-1-benzyl-4-(3-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 125181078

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate (CID 100741005) is tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(C(=O)CNS(C)(=O)=O)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate?
The InChIKey is CYNSFEPHQKLFQO-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-18(2,3)26-17(23)20-15-12-21(16(22)10-19-27(4,24)25)11-14(15)13-8-6-5-7-9-13/h5-9,14-15,19H,10-12H2,1-4H3,(H,20,23)/t14-,15+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate has a molecular weight of 397.50 g/mol, XLogP of 1.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-1-[2-(methanesulfonamido)acetyl]-4-phenylpyrrolidin-3-yl]carbamate is sourced from PubChem (CID 100741005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).