tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate

C13H25N3O3 — CID 66509361

IUPACtert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCNC(=O)C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)N1
InChIInChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)15-8-10-6-5-9(16-10)7-11(17)14-4/h9-10,16H,5-8H2,1-4H3,(H,14,17)(H,15,18)/t9-,10+/m1/s1
InChIKeyHFYCXAPMSXKRCY-ZJUUUORDSA-N
MW271.36 g/mol
LogP0.77
Rot. Bonds4

About tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 66509361) has the molecular formula C13H25N3O3 and a molecular weight of 271.36 g/mol. Its IUPAC name is tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate
PubChem CID66509361
Molecular FormulaC13H25N3O3
Molecular Weight271.36 g/mol
Exact Mass271.19
IUPAC Nametert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate
SMILESCNC(=O)C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)N1
InChIInChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)15-8-10-6-5-9(16-10)7-11(17)14-4/h9-10,16H,5-8H2,1-4H3,(H,14,17)(H,15,18)/t9-,10+/m1/s1
InChIKeyHFYCXAPMSXKRCY-ZJUUUORDSA-N
XLogP0.77
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 22668023
tert-butyl N-[[(3S,6S)-6-propylpiperidin-3-yl]methyl]carbamate
CID 99991642
ethyl (2R,6S)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperidine-2-carboxylate
CID 124671359
tert-butyl N-(cyclobutylmethyl)carbamate
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tert-butyl N-[[4-(methylamino)cyclohexyl]methyl]carbamate
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tert-butyl N-[[(2S,4R)-4-ethoxypyrrolidin-2-yl]methyl]carbamate
CID 165444188
tert-butyl N-(pyrrolidin-2-ylmethyl)carbamate;methyl formate
CID 142104824
tert-butyl N-[[(3R,4R)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
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tert-butyl N-[2-(methylamino)-2-oxoethyl]carbamate;hydrochloride
CID 91827965
tert-butyl N-[[(2R,4R)-4-methoxypiperidin-2-yl]methyl]carbamate
CID 97184307
tert-butyl N-[[(2S,4R)-4-(trifluoromethoxy)pyrrolidin-2-yl]methyl]carbamate
CID 175670752

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate (CID 66509361) is tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate is CNC(=O)C[C@H]1CC[C@@H](CNC(=O)OC(C)(C)C)N1.
What is the InChIKey of tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate?
The InChIKey is HFYCXAPMSXKRCY-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H25N3O3/c1-13(2,3)19-12(18)15-8-10-6-5-9(16-10)7-11(17)14-4/h9-10,16H,5-8H2,1-4H3,(H,14,17)(H,15,18)/t9-,10+/m1/s1.
What are the key properties of tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate?
tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 271.36 g/mol, XLogP of 0.77, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,5R)-5-[2-(methylamino)-2-oxoethyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 66509361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).