tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate

C17H29BrN2O4 — CID 156678981

IUPACtert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)[C@H]1CCN(C(=O)CBr)C1
InChIInChI=1S/C17H29BrN2O4/c1-11(2)14(16(23)24-17(3,4)5)19(6)15(22)12-7-8-20(10-12)13(21)9-18/h11-12,14H,7-10H2,1-6H3/t12-,14-/m0/s1
InChIKeyBLSAARRKRHVKJD-JSGCOSHPSA-N
MW405.33 g/mol
LogP2.05
Rot. Bonds5

About tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate

tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate (PubChem CID 156678981) has the molecular formula C17H29BrN2O4 and a molecular weight of 405.33 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
PubChem CID156678981
Molecular FormulaC17H29BrN2O4
Molecular Weight405.33 g/mol
Exact Mass404.13
IUPAC Nametert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)[C@H]1CCN(C(=O)CBr)C1
InChIInChI=1S/C17H29BrN2O4/c1-11(2)14(16(23)24-17(3,4)5)19(6)15(22)12-7-8-20(10-12)13(21)9-18/h11-12,14H,7-10H2,1-6H3/t12-,14-/m0/s1
InChIKeyBLSAARRKRHVKJD-JSGCOSHPSA-N
XLogP2.05
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.33
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

butyl (2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-enoylpyrrolidine-3-carbonyl]amino]butanoate
CID 175893109
tert-butyl (3S)-3-[bis(prop-2-ynyl)carbamoyl]pyrrolidine-1-carboxylate
CID 95990621
2-bromo-1-[3-(dimethylamino)pyrrolidin-1-yl]ethanone
CID 55246948
tert-butyl (3S,4R)-4-hydroxy-3-propan-2-ylpiperidine-1-carboxylate
CID 155905155
tert-butyl 4-(2-bromoacetyl)piperazine-1-carboxylate
CID 15829155
(2S)-3-methyl-2-[methyl-[(3S)-1-prop-2-ynylpyrrolidine-3-carbonyl]amino]butanoic acid
CID 167483949
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 3-(1-aminopropan-2-yl)pyrrolidine-1-carboxylate
CID 82391180
2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynoyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoic acid;2,2,2-trifluoroacetic acid
CID 175400954
(2,2,2-trifluoroacetyl) (2S)-2-[[(3S)-1-[4-(dimethylamino)-4-methylpent-2-ynyl]pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate
CID 175451619
tert-butyl 3-[methoxy(methyl)carbamoyl]piperidine-1-carboxylate;ethane
CID 142129006
tert-butyl 3-[[(2S)-2-aminopropanoyl]-methylamino]pyrrolidine-1-carboxylate
CID 66564091

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate (CID 156678981) is tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)N(C)C(=O)[C@H]1CCN(C(=O)CBr)C1.
What is the InChIKey of tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate?
The InChIKey is BLSAARRKRHVKJD-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H29BrN2O4/c1-11(2)14(16(23)24-17(3,4)5)19(6)15(22)12-7-8-20(10-12)13(21)9-18/h11-12,14H,7-10H2,1-6H3/t12-,14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate?
tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate has a molecular weight of 405.33 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[(3S)-1-(2-bromoacetyl)pyrrolidine-3-carbonyl]-methylamino]-3-methylbutanoate is sourced from PubChem (CID 156678981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).