benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate

C17H24N2O3 — CID 153335145

IUPACbenzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate
SMILESCC(C)CC(=O)NC1CNC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H24N2O3/c1-12(2)8-16(20)19-14-9-15(18-10-14)17(21)22-11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3,(H,19,20)
InChIKeyMZOKBDHMJGUXJP-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.62
Rot. Bonds6

About benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate

benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate (PubChem CID 153335145) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate
PubChem CID153335145
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Namebenzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate
SMILESCC(C)CC(=O)NC1CNC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H24N2O3/c1-12(2)8-16(20)19-14-9-15(18-10-14)17(21)22-11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3,(H,19,20)
InChIKeyMZOKBDHMJGUXJP-UHFFFAOYSA-N
XLogP1.62
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carboxylic acid
CID 45072529
benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
CID 169198673
benzyl (2S,5R)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 70673934
benzyl 4-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 123268049
benzyl (2R,5S)-5-(phenylmethoxyamino)piperidine-2-carboxylate;oxalic acid
CID 175022601
benzyl 4-(benzenesulfonamido)pyrrolidine-2-carboxylate;benzyl formate;hydrochloride
CID 142774912
methyl (2S)-3-phenyl-2-[[(2S)-3-phenyl-2-[[(2S,4S)-4-(phenylmethoxycarbonylamino)pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoate
CID 57385008
ethyl (2S)-5-(phenylmethoxyamino)piperidine-2-carboxylate
CID 134692711
4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide
CID 21341688
(2S)-4-[(2-aminoacetyl)amino]-N-(4-phenylmethoxyphenyl)pyrrolidine-2-carboxamide;dihydrochloride
CID 70172928
methyl (2S,4S)-4-(propanoylamino)pyrrolidine-2-carboxylate
CID 118759565
benzyl 4-hydroxy-1-methylpyrrolidine-2-carboxylate;benzyl 4-hydroxypyrrolidine-2-carboxylate;methane
CID 158466809

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate (CID 153335145) is benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate is CC(C)CC(=O)NC1CNC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate?
The InChIKey is MZOKBDHMJGUXJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-12(2)8-16(20)19-14-9-15(18-10-14)17(21)22-11-13-6-4-3-5-7-13/h3-7,12,14-15,18H,8-11H2,1-2H3,(H,19,20).
What are the key properties of benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate?
benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate has a molecular weight of 304.39 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-methylbutanoylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 153335145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).