tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate

C17H32N2O4 — CID 104578652

IUPACtert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCCC(C)C(NCC1CCCN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C17H32N2O4/c1-7-12(2)14(15(20)22-6)18-11-13-9-8-10-19(13)16(21)23-17(3,4)5/h12-14,18H,7-11H2,1-6H3
InChIKeyJSVXWVVKPHGPHE-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.56
Rot. Bonds6

About tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 104578652) has the molecular formula C17H32N2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate
PubChem CID104578652
Molecular FormulaC17H32N2O4
Molecular Weight328.45 g/mol
Exact Mass328.24
IUPAC Nametert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate
SMILESCCC(C)C(NCC1CCCN1C(=O)OC(C)(C)C)C(=O)OC
InChIInChI=1S/C17H32N2O4/c1-7-12(2)14(15(20)22-6)18-11-13-9-8-10-19(13)16(21)23-17(3,4)5/h12-14,18H,7-11H2,1-6H3
InChIKeyJSVXWVVKPHGPHE-UHFFFAOYSA-N
XLogP2.56
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[(3-ethylpentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 106638482
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CID 86329026
tert-butyl (2S)-2-[[(2S,3S)-1-methoxy-3-methyl-1-oxopentan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 15690074
tert-butyl 2-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate
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tert-butyl 2-[[[1-(methylamino)-1-oxopropan-2-yl]amino]methyl]pyrrolidine-1-carboxylate
CID 106638139
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tert-butyl 2-(2-hydroxy-3-methoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 134341292
tert-butyl 2-[(1-cyclobutylpropan-2-ylamino)methyl]pyrrolidine-1-carboxylate
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tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054
tert-butyl 2-[[(1-hydroxy-4-methylpentan-3-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104891938
tert-butyl 2-(aminomethyl)pyrrolidine-1-carboxylate
CID 2756484
tert-butyl 2-[(1,1-difluoropropan-2-ylamino)methyl]piperidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate (CID 104578652) is tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate is CCC(C)C(NCC1CCCN1C(=O)OC(C)(C)C)C(=O)OC.
What is the InChIKey of tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JSVXWVVKPHGPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O4/c1-7-12(2)14(15(20)22-6)18-11-13-9-8-10-19(13)16(21)23-17(3,4)5/h12-14,18H,7-11H2,1-6H3.
What are the key properties of tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 328.45 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(1-methoxy-3-methyl-1-oxopentan-2-yl)amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 104578652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).