tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate

C21H29BrN2O4 — CID 153382023

IUPACtert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)[C@@H]2CCCO2)[C@@H]1Cc1cccc(Br)c1
InChIInChI=1S/C21H29BrN2O4/c1-21(2,3)28-20(26)24-10-9-16(23-19(25)18-8-5-11-27-18)17(24)13-14-6-4-7-15(22)12-14/h4,6-7,12,16-18H,5,8-11,13H2,1-3H3,(H,23,25)/t16-,17-,18-/m0/s1
InChIKeyHSJAVACUHZTIJK-BZSNNMDCSA-N
MW453.38 g/mol
LogP3.66
Rot. Bonds4

About tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 153382023) has the molecular formula C21H29BrN2O4 and a molecular weight of 453.38 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID153382023
Molecular FormulaC21H29BrN2O4
Molecular Weight453.38 g/mol
Exact Mass452.13
IUPAC Nametert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)[C@@H]2CCCO2)[C@@H]1Cc1cccc(Br)c1
InChIInChI=1S/C21H29BrN2O4/c1-21(2,3)28-20(26)24-10-9-16(23-19(25)18-8-5-11-27-18)17(24)13-14-6-4-7-15(22)12-14/h4,6-7,12,16-18H,5,8-11,13H2,1-3H3,(H,23,25)/t16-,17-,18-/m0/s1
InChIKeyHSJAVACUHZTIJK-BZSNNMDCSA-N
XLogP3.66
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.38
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 153382022
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide
CID 156533969
tert-butyl 2-amino-4-[(3-bromophenyl)methyl]piperidine-1-carboxylate
CID 174459156
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
tert-butyl 3-amino-2-[(3-bromophenyl)methyl]-4,4-difluoropyrrolidine-1-carboxylate
CID 170200633
N-[(2S,3S)-2-[(3-bromophenyl)methyl]-1-(1-fluorocyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461183
(2S,3S)-3-(bromomethylsulfonylamino)-2-[(3-bromophenyl)methyl]pyrrolidine-1-carboxylic acid
CID 137460978
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
(2S,4R)-4-[(3-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 11885486
tert-butyl (2R)-2-(3-bromophenyl)pyrrolidine-1-carboxylate
CID 86332501
tert-butyl (2R,3S)-2-(2-oxoethyl)-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 169118801
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 60601996

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 153382023) is tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)[C@@H]2CCCO2)[C@@H]1Cc1cccc(Br)c1.
What is the InChIKey of tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is HSJAVACUHZTIJK-BZSNNMDCSA-N. The full InChI is InChI=1S/C21H29BrN2O4/c1-21(2,3)28-20(26)24-10-9-16(23-19(25)18-8-5-11-27-18)17(24)13-14-6-4-7-15(22)12-14/h4,6-7,12,16-18H,5,8-11,13H2,1-3H3,(H,23,25)/t16-,17-,18-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 453.38 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153382023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).