tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate

C16H25N3O2 — CID 97176211

IUPACtert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCc1ccnc(N2CC[C@@H](CNC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H25N3O2/c1-12-5-7-17-14(9-12)19-8-6-13(11-19)10-18-15(20)21-16(2,3)4/h5,7,9,13H,6,8,10-11H2,1-4H3,(H,18,20)/t13-/m0/s1
InChIKeyORLFODOLIWQPFS-ZDUSSCGKSA-N
MW291.40 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate

tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate (PubChem CID 97176211) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
PubChem CID97176211
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Nametert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate
SMILESCc1ccnc(N2CC[C@@H](CNC(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H25N3O2/c1-12-5-7-17-14(9-12)19-8-6-13(11-19)10-18-15(20)21-16(2,3)4/h5,7,9,13H,6,8,10-11H2,1-4H3,(H,18,20)/t13-/m0/s1
InChIKeyORLFODOLIWQPFS-ZDUSSCGKSA-N
XLogP2.74
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 52.74
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-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate (CID 97176211) is tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate is Cc1ccnc(N2CC[C@@H](CNC(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is ORLFODOLIWQPFS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-12-5-7-17-14(9-12)19-8-6-13(11-19)10-18-15(20)21-16(2,3)4/h5,7,9,13H,6,8,10-11H2,1-4H3,(H,18,20)/t13-/m0/s1.
What are the key properties of tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate?
tert-butyl N-[[(3S)-1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 291.40 g/mol, XLogP of 2.74, 3 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-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 97176211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).