methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate

C12H22N2O3 — CID 940765

IUPACmethyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)N1CCCC1)C(=O)OC
InChIInChI=1S/C12H22N2O3/c1-4-9(2)10(11(15)17-3)13-12(16)14-7-5-6-8-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t9-,10+/m1/s1
InChIKeyHYPMZNNOHDVJTD-ZJUUUORDSA-N
MW242.32 g/mol
LogP1.38
Rot. Bonds4

About methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate

methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate (PubChem CID 940765) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate
PubChem CID940765
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)N1CCCC1)C(=O)OC
InChIInChI=1S/C12H22N2O3/c1-4-9(2)10(11(15)17-3)13-12(16)14-7-5-6-8-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t9-,10+/m1/s1
InChIKeyHYPMZNNOHDVJTD-ZJUUUORDSA-N
XLogP1.38
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-3-methyl-2-[(4-methylpiperidine-1-carbonyl)amino]butanoate
CID 944219
(S)-methyl 4-methyl-2-(4-methylpiperidine-1-carboxamido)pentanoate
CID 944347
(S)-3-Methyl-2-[(piperidine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 16682292
(2S)-methyl 4-methyl-2-(2-methylpiperidine-1-carboxamido)pentanoate
CID 16682389
(2S,3R)-methyl 3-methyl-2-(3-(3-morpholinopropyl)ureido)pentanoate
CID 663402
methyl (2S)-3-methyl-2-(oxolan-2-ylmethylcarbamoylamino)pentanoate
CID 663411
(S)-2-[3-(3-Butoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682459
(S)-3-Methyl-2-[(4-methyl-piperazine-1-carbonyl)-amino]-pentanoic acid methyl ester
CID 12004626
(S)-methyl 4-methyl-2-(piperidine-1-carboxamido)pentanoate
CID 938928
(2S,3R)-methyl 3-methyl-2-(4-methylpiperidine-1-carboxamido)pentanoate
CID 16405217
(S)-2-[3-(3-Ethoxy-propyl)-ureido]-3-methyl-pentanoic acid methyl ester
CID 16682480
(2S)-3-methyl-2-[(pyrrolidine-1-carbonyl)amino]pentanoic acid
CID 664038

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate?
The IUPAC name of methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate (CID 940765) is methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate.
What is the SMILES notation for methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate?
The canonical SMILES for methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate is CC[C@@H](C)[C@H](NC(=O)N1CCCC1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate?
The InChIKey is HYPMZNNOHDVJTD-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-4-9(2)10(11(15)17-3)13-12(16)14-7-5-6-8-14/h9-10H,4-8H2,1-3H3,(H,13,16)/t9-,10+/m1/s1.
What are the key properties of methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate?
methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate has a molecular weight of 242.32 g/mol, XLogP of 1.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-methyl-2-(pyrrolidine-1-carbonylamino)pentanoate is sourced from PubChem (CID 940765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).