tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate

C16H23N3O4 — CID 22236948

IUPACtert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate
SMILESCOC(=O)NC1(c2ccccn2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23N3O4/c1-15(2,3)23-14(21)19-10-8-16(11-19,18-13(20)22-4)12-7-5-6-9-17-12/h5-7,9H,8,10-11H2,1-4H3,(H,18,20)
InChIKeyRLUISXCKILIOHJ-UHFFFAOYSA-N
MW321.38 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate

tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate (PubChem CID 22236948) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate
PubChem CID22236948
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Nametert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate
SMILESCOC(=O)NC1(c2ccccn2)CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23N3O4/c1-15(2,3)23-14(21)19-10-8-16(11-19,18-13(20)22-4)12-7-5-6-9-17-12/h5-7,9H,8,10-11H2,1-4H3,(H,18,20)
InChIKeyRLUISXCKILIOHJ-UHFFFAOYSA-N
XLogP2.27
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl N-[1-(2,2-dimethylpropanoyl)-3-pyridin-2-ylpyrrolidin-3-yl]carbamate
CID 142662167
tert-butyl 4-acetyl-4-pyridin-2-ylpiperidine-1-carboxylate
CID 67465657
tert-butyl 4-cyano-4-pyridin-2-ylpiperidine-1-carboxylate
CID 53439111
tert-butyl 3-amino-3-(pyridin-2-ylmethyl)pyrrolidine-1-carboxylate
CID 83694152
tert-butyl 3-(oxiran-2-yl)-3-pyridin-2-ylazetidine-1-carboxylate
CID 135396869
methyl N-(8-pyridin-2-yl-1,4-dioxaspiro[4.5]decan-8-yl)carbamate
CID 118666490
tert-butyl 3-(2-methylnaphthalen-1-yl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608175
tert-butyl 3,3-dimethylpyrrolidine-1-carboxylate;3-chloro-2-methoxypyridine
CID 156848103
tert-butyl 3,3-dimethoxypyrrolidine-1-carboxylate;methanol
CID 156848744
tert-butyl 4-methyl-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 162726086
tert-butyl 4-fluoro-4-pyrimidin-2-ylpiperidine-1-carboxylate
CID 69455005
tert-butyl 3-[2,6-di(propan-2-yl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidine-1-carboxylate
CID 166608488

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate (CID 22236948) is tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate is COC(=O)NC1(c2ccccn2)CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate?
The InChIKey is RLUISXCKILIOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-15(2,3)23-14(21)19-10-8-16(11-19,18-13(20)22-4)12-7-5-6-9-17-12/h5-7,9H,8,10-11H2,1-4H3,(H,18,20).
What are the key properties of tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate?
tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate has a molecular weight of 321.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(methoxycarbonylamino)-3-pyridin-2-ylpyrrolidine-1-carboxylate is sourced from PubChem (CID 22236948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).