tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

C16H28N2O5 — CID 95973096

IUPACtert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-15(2,3)22-13(20)11-8-7-9-18(11)12(19)10-17-14(21)23-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,21)/t11-/m0/s1
InChIKeyYMPZJQHVCDOIQK-NSHDSACASA-N
MW328.41 g/mol
LogP1.84
Rot. Bonds3

About tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate

tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (PubChem CID 95973096) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
PubChem CID95973096
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Nametert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C
InChIInChI=1S/C16H28N2O5/c1-15(2,3)22-13(20)11-8-7-9-18(11)12(19)10-17-14(21)23-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,21)/t11-/m0/s1
InChIKeyYMPZJQHVCDOIQK-NSHDSACASA-N
XLogP1.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 13091071
butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate
CID 118516527
tert-butyl (2R)-1-[2-(butylamino)acetyl]pyrrolidine-2-carboxylate
CID 54275952
tert-butyl (2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 57383535
tert-butyl 1-(2-aminoacetyl)pyrrolidine-2-carboxylate;hydrochloride
CID 76532364
[1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidin-2-yl] hydrogen carbonate
CID 91309332
tert-butyl N-[2-oxo-2-[2-(sulfanylmethyl)pyrrolidin-1-yl]ethyl]carbamate
CID 20623549
[2-[[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamoyloxy]-2-methylpropyl] 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 70944512
tert-butyl N-[2-(2-methylpyrrolidin-1-yl)-2-oxoethyl]carbamate;ethane;formic acid
CID 143037682
acetylene;tert-butyl N-[2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxoethyl]carbamate;2-methylpropane;N-prop-1-en-2-ylacetamide
CID 143675504
tert-butyl (2S)-1-(3-methoxypropanoyl)pyrrolidine-2-carboxylate
CID 81003896
tert-butyl N-[2-[(2S)-2-[[(2S)-1-(2-methylhydrazinyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 11810805

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate (CID 95973096) is tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)NCC(=O)N1CCC[C@H]1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
The InChIKey is YMPZJQHVCDOIQK-NSHDSACASA-N. The full InChI is InChI=1S/C16H28N2O5/c1-15(2,3)22-13(20)11-8-7-9-18(11)12(19)10-17-14(21)23-16(4,5)6/h11H,7-10H2,1-6H3,(H,17,21)/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate?
tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate has a molecular weight of 328.41 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 95973096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).