benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

C22H30N2O5 — CID 13091041

IUPACbenzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H30N2O5/c1-22(2,3)29-21(27)24-14-7-11-17(24)19(25)23-13-8-12-18(23)20(26)28-15-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyKPNFFIKJIQQNBM-ROUUACIJSA-N
MW402.49 g/mol
LogP3.12
Rot. Bonds4

About benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 13091041) has the molecular formula C22H30N2O5 and a molecular weight of 402.49 g/mol. Its IUPAC name is benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
PubChem CID13091041
Molecular FormulaC22H30N2O5
Molecular Weight402.49 g/mol
Exact Mass402.22
IUPAC Namebenzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C22H30N2O5/c1-22(2,3)29-21(27)24-14-7-11-17(24)19(25)23-13-8-12-18(23)20(26)28-15-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3/t17-,18-/m0/s1
InChIKeyKPNFFIKJIQQNBM-ROUUACIJSA-N
XLogP3.12
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.49
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Z-Pro-Prolinal
CID 122623
Benzyloxycarbonyl-L-proline
CID 101987
Benzyl (S)-(-)-2-(1-pyrrolidinylcarbonyl)-1-pyrrolidinecarboxylate
CID 688304
(S)-benzyl 2-((S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 14046926
N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
Z-Ala Prolinal
CID 5388928
Carbobenzyloxyglycylglycyl-L-proline benzyl ester
CID 297813
1-benzyl hydrogen (R)-pyrrolidine-1,2-dicarboxylate
CID 111208
(S)-1-N-Cbz-prolinamide
CID 6950961
benzyl N-[(2S)-3-methyl-1-[(2S)-2-[[(2S)-3-methyl-1-(1,3-oxazolidin-2-yl)-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]carbamate
CID 71459588
Benzyl 2-(pyrrolidine-1-carbonyl)pyrrolidine-1-carboxylate
CID 3921011
Benzyl 2-{[(2,2-dimethoxyethyl)amino]carbonyl}pyrrolidine-1-carboxylate
CID 5122552

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate (CID 13091041) is benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is KPNFFIKJIQQNBM-ROUUACIJSA-N. The full InChI is InChI=1S/C22H30N2O5/c1-22(2,3)29-21(27)24-14-7-11-17(24)19(25)23-13-8-12-18(23)20(26)28-15-16-9-5-4-6-10-16/h4-6,9-10,17-18H,7-8,11-15H2,1-3H3/t17-,18-/m0/s1.
What are the key properties of benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 402.49 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 13091041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).