tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate

C14H25N3O4 — CID 115537272

IUPACtert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
SMILESCNC(=O)NC(=O)C(C)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-9(11(18)16-13(20)15-5)17-8-6-7-10(17)12(19)21-14(2,3)4/h9-10H,6-8H2,1-5H3,(H2,15,16,18,20)/t9?,10-/m0/s1
InChIKeyPUSFLMIIWLAMOH-AXDSSHIGSA-N
MW299.37 g/mol
LogP0.64
Rot. Bonds3

About tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate (PubChem CID 115537272) has the molecular formula C14H25N3O4 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
PubChem CID115537272
Molecular FormulaC14H25N3O4
Molecular Weight299.37 g/mol
Exact Mass299.18
IUPAC Nametert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
SMILESCNC(=O)NC(=O)C(C)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C14H25N3O4/c1-9(11(18)16-13(20)15-5)17-8-6-7-10(17)12(19)21-14(2,3)4/h9-10H,6-8H2,1-5H3,(H2,15,16,18,20)/t9?,10-/m0/s1
InChIKeyPUSFLMIIWLAMOH-AXDSSHIGSA-N
XLogP0.64
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-1-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 115537691
tert-butyl (2R)-1-[1-(butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 115537692
tert-butyl (2R)-1-propan-2-ylpyrrolidine-2-carboxylate
CID 115320230
1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperidine-2-carboxylic acid
CID 43440976
tert-butyl (2S)-1-(1-ethoxy-1-oxopropan-2-yl)pyrrolidine-2-carboxylate
CID 115537254
methyl (2S)-1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 129133775
2-[2-(3-hydroxypropyl)pyrrolidin-1-yl]-N-(methylcarbamoyl)propanamide
CID 62469409
2-[1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperidin-2-yl]acetic acid
CID 54899679
ethyl 1-[1-(tert-butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 62028386
tert-butyl 1-hydroxypyrrolidine-2-carboxylate
CID 22666904
methyl 1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]piperidine-3-carboxylate
CID 78920334
2-(4-amino-2-methylpiperidin-1-yl)-N-(methylcarbamoyl)propanamide
CID 115313018

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate (CID 115537272) is tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate is CNC(=O)NC(=O)C(C)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate?
The InChIKey is PUSFLMIIWLAMOH-AXDSSHIGSA-N. The full InChI is InChI=1S/C14H25N3O4/c1-9(11(18)16-13(20)15-5)17-8-6-7-10(17)12(19)21-14(2,3)4/h9-10H,6-8H2,1-5H3,(H2,15,16,18,20)/t9?,10-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[1-(methylcarbamoylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 115537272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).