tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate

C18H29N3O5S — CID 58812913

IUPACtert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NS(=O)(=O)CCN2CCC[C@H]2CO)cc1
InChIInChI=1S/C18H29N3O5S/c1-18(2,3)26-17(23)19-14-6-8-15(9-7-14)20-27(24,25)12-11-21-10-4-5-16(21)13-22/h6-9,16,20,22H,4-5,10-13H2,1-3H3,(H,19,23)/t16-/m0/s1
InChIKeySSZWGYGHKPMHCS-INIZCTEOSA-N
MW399.51 g/mol
LogP2.23
Rot. Bonds7

About tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate

tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate (PubChem CID 58812913) has the molecular formula C18H29N3O5S and a molecular weight of 399.51 g/mol. Its IUPAC name is tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate
PubChem CID58812913
Molecular FormulaC18H29N3O5S
Molecular Weight399.51 g/mol
Exact Mass399.18
IUPAC Nametert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(NS(=O)(=O)CCN2CCC[C@H]2CO)cc1
InChIInChI=1S/C18H29N3O5S/c1-18(2,3)26-17(23)19-14-6-8-15(9-7-14)20-27(24,25)12-11-21-10-4-5-16(21)13-22/h6-9,16,20,22H,4-5,10-13H2,1-3H3,(H,19,23)/t16-/m0/s1
InChIKeySSZWGYGHKPMHCS-INIZCTEOSA-N
XLogP2.23
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-phenylethanesulfonamide
CID 141118156
2-[2-(hydroxymethyl)pyrrolidin-1-yl]-N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanesulfonamide
CID 66701783
tert-butyl N-[2-(2-ethylpyrrolidin-1-yl)ethyl]carbamate
CID 68883286
tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate
CID 162419836
tert-butyl 3-[[4-(ethylsulfonylamino)phenyl]carbamoyl]piperidine-1-carboxylate
CID 55960977
2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 78942403
[(2S)-1-(2-propylsulfonylethyl)pyrrolidin-2-yl]methanol
CID 103857735
N-(4-aminophenyl)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]butanamide
CID 61407133
1-[4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butyl]-3-phenylurea
CID 97016233
tert-butyl 4-[2-[(4-fluorophenyl)sulfamoyl]ethyl]piperazine-1-carboxylate
CID 22718347
2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanesulfonic acid
CID 142779495
ethyl (2E)-2-cyano-2-[(5E)-3-ethyl-5-[[4-[2-[2-(hydroxymethyl)piperidin-1-yl]ethylsulfonylamino]anilino]methylidene]-4-oxo-1,3-thiazolidin-2-ylidene]acetate
CID 11467162

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate (CID 58812913) is tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(NS(=O)(=O)CCN2CCC[C@H]2CO)cc1.
What is the InChIKey of tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate?
The InChIKey is SSZWGYGHKPMHCS-INIZCTEOSA-N. The full InChI is InChI=1S/C18H29N3O5S/c1-18(2,3)26-17(23)19-14-6-8-15(9-7-14)20-27(24,25)12-11-21-10-4-5-16(21)13-22/h6-9,16,20,22H,4-5,10-13H2,1-3H3,(H,19,23)/t16-/m0/s1.
What are the key properties of tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate?
tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate has a molecular weight of 399.51 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethylsulfonylamino]phenyl]carbamate is sourced from PubChem (CID 58812913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).