benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate

C18H26N2O3 — CID 68762366

IUPACbenzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C(N)C(=O)N1CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)15(19)16(21)20-11-7-10-14(20)17(22)23-12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12,19H2,1-3H3
InChIKeyCIVFGSVSGQRBBH-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.09
Rot. Bonds4

About benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate

benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate (PubChem CID 68762366) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
PubChem CID68762366
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namebenzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)(C)C(N)C(=O)N1CCCC1C(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-18(2,3)15(19)16(21)20-11-7-10-14(20)17(22)23-12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12,19H2,1-3H3
InChIKeyCIVFGSVSGQRBBH-UHFFFAOYSA-N
XLogP2.09
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylate
CID 13034409
benzyl (2S)-1-[(2R)-2-amino-3-fluoropropanoyl]pyrrolidine-2-carboxylate
CID 54502157
benzyl (2S)-1-[(2R)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate;hydrochloride
CID 13391124
benzyl 1-[2-(tert-butylamino)-2-oxoacetyl]pyrrolidine-2-carboxylate
CID 139619480
benzyl (2S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylate
CID 54085510
benzyl (2S)-1-[(2R)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241684
benzyl (2S)-1-[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carboxylate
CID 25241695
benzyl (2S,4S)-1-[(2S)-2-amino-3,3-dimethylbutanoyl]-4-methylpyrrolidine-2-carboxylate
CID 168917300
benzyl (2S)-1-[(2S)-2-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 142523100
ethyl 1-[(2R)-2-amino-3,3-dimethylbutanoyl]piperidine-2-carboxylate
CID 103929382
phosphanylmethyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate
CID 70822851
benzyl (2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylate
CID 45142238

Frequently Asked Questions

What is the IUPAC name of benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate (CID 68762366) is benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate is CC(C)(C)C(N)C(=O)N1CCCC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate?
The InChIKey is CIVFGSVSGQRBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-18(2,3)15(19)16(21)20-11-7-10-14(20)17(22)23-12-13-8-5-4-6-9-13/h4-6,8-9,14-15H,7,10-12,19H2,1-3H3.
What are the key properties of benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate?
benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate has a molecular weight of 318.42 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-(2-amino-3,3-dimethylbutanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 68762366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).