tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate

C14H21BrN4O4S — CID 123554778

IUPACtert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(S(=O)(=O)c2cc(Br)cnc2N)CCNC1
InChIInChI=1S/C14H21BrN4O4S/c1-13(2,3)23-12(20)19-14(4-5-17-8-14)24(21,22)10-6-9(15)7-18-11(10)16/h6-7,17H,4-5,8H2,1-3H3,(H2,16,18)(H,19,20)/t14-/m1/s1
InChIKeyIOPJEWDRGYPSDN-CQSZACIVSA-N
MW421.32 g/mol
LogP1.41
Rot. Bonds3

About tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate (PubChem CID 123554778) has the molecular formula C14H21BrN4O4S and a molecular weight of 421.32 g/mol. Its IUPAC name is tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
PubChem CID123554778
Molecular FormulaC14H21BrN4O4S
Molecular Weight421.32 g/mol
Exact Mass420.05
IUPAC Nametert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@]1(S(=O)(=O)c2cc(Br)cnc2N)CCNC1
InChIInChI=1S/C14H21BrN4O4S/c1-13(2,3)23-12(20)19-14(4-5-17-8-14)24(21,22)10-6-9(15)7-18-11(10)16/h6-7,17H,4-5,8H2,1-3H3,(H2,16,18)(H,19,20)/t14-/m1/s1
InChIKeyIOPJEWDRGYPSDN-CQSZACIVSA-N
XLogP1.41
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate (CID 123554778) is tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@]1(S(=O)(=O)c2cc(Br)cnc2N)CCNC1.
What is the InChIKey of tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is IOPJEWDRGYPSDN-CQSZACIVSA-N. The full InChI is InChI=1S/C14H21BrN4O4S/c1-13(2,3)23-12(20)19-14(4-5-17-8-14)24(21,22)10-6-9(15)7-18-11(10)16/h6-7,17H,4-5,8H2,1-3H3,(H2,16,18)(H,19,20)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 421.32 g/mol, XLogP of 1.41, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-3-[(2-amino-5-bromo-3-pyridinyl)sulfonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 123554778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).