tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C18H25ClN4O3 — CID 95772396

IUPACtert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CNc1ncc(C#N)cc1Cl
InChIInChI=1S/C18H25ClN4O3/c1-11-14(10-22-15-13(19)7-12(8-20)9-21-15)23(18(5,6)25-11)16(24)26-17(2,3)4/h7,9,11,14H,10H2,1-6H3,(H,21,22)/t11-,14-/m0/s1
InChIKeyPMRLKUVELGWEKT-FZMZJTMJSA-N
MW380.88 g/mol
LogP3.78
Rot. Bonds3

About tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 95772396) has the molecular formula C18H25ClN4O3 and a molecular weight of 380.88 g/mol. Its IUPAC name is tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID95772396
Molecular FormulaC18H25ClN4O3
Molecular Weight380.88 g/mol
Exact Mass380.16
IUPAC Nametert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CNc1ncc(C#N)cc1Cl
InChIInChI=1S/C18H25ClN4O3/c1-11-14(10-22-15-13(19)7-12(8-20)9-21-15)23(18(5,6)25-11)16(24)26-17(2,3)4/h7,9,11,14H,10H2,1-6H3,(H,21,22)/t11-,14-/m0/s1
InChIKeyPMRLKUVELGWEKT-FZMZJTMJSA-N
XLogP3.78
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 95772396) is tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CNc1ncc(C#N)cc1Cl.
What is the InChIKey of tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is PMRLKUVELGWEKT-FZMZJTMJSA-N. The full InChI is InChI=1S/C18H25ClN4O3/c1-11-14(10-22-15-13(19)7-12(8-20)9-21-15)23(18(5,6)25-11)16(24)26-17(2,3)4/h7,9,11,14H,10H2,1-6H3,(H,21,22)/t11-,14-/m0/s1.
What are the key properties of tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 380.88 g/mol, XLogP of 3.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-4-[[(3-chloro-5-cyano-2-pyridinyl)amino]methyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 95772396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).