tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate

C14H20BrN3O2 — CID 75384597

IUPACtert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2cncc(Br)c2)C1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)17-11-4-5-18(9-11)12-6-10(15)7-16-8-12/h6-8,11H,4-5,9H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyZSLBDNUEDXGKPO-NSHDSACASA-N
MW342.24 g/mol
LogP2.95
Rot. Bonds2

About tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate (PubChem CID 75384597) has the molecular formula C14H20BrN3O2 and a molecular weight of 342.24 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate
PubChem CID75384597
Molecular FormulaC14H20BrN3O2
Molecular Weight342.24 g/mol
Exact Mass341.07
IUPAC Nametert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1CCN(c2cncc(Br)c2)C1
InChIInChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)17-11-4-5-18(9-11)12-6-10(15)7-16-8-12/h6-8,11H,4-5,9H2,1-3H3,(H,17,19)/t11-/m0/s1
InChIKeyZSLBDNUEDXGKPO-NSHDSACASA-N
XLogP2.95
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate (CID 75384597) is tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1CCN(c2cncc(Br)c2)C1.
What is the InChIKey of tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate?
The InChIKey is ZSLBDNUEDXGKPO-NSHDSACASA-N. The full InChI is InChI=1S/C14H20BrN3O2/c1-14(2,3)20-13(19)17-11-4-5-18(9-11)12-6-10(15)7-16-8-12/h6-8,11H,4-5,9H2,1-3H3,(H,17,19)/t11-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate has a molecular weight of 342.24 g/mol, XLogP of 2.95, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-(5-bromo-3-pyridinyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 75384597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).