methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate

C18H23BrN2O4 — CID 60613077

IUPACmethyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O4/c1-25-16(22)6-2-3-11-20-17(23)15-5-4-12-21(15)18(24)13-7-9-14(19)10-8-13/h7-10,15H,2-6,11-12H2,1H3,(H,20,23)
InChIKeyUAQVDIWYZGBPJO-UHFFFAOYSA-N
MW411.30 g/mol
LogP2.51
Rot. Bonds7

About methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate

methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate (PubChem CID 60613077) has the molecular formula C18H23BrN2O4 and a molecular weight of 411.30 g/mol. Its IUPAC name is methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate.

Molecular Properties

Compound Namemethyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate
PubChem CID60613077
Molecular FormulaC18H23BrN2O4
Molecular Weight411.30 g/mol
Exact Mass410.08
IUPAC Namemethyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate
SMILESCOC(=O)CCCCNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O4/c1-25-16(22)6-2-3-11-20-17(23)15-5-4-12-21(15)18(24)13-7-9-14(19)10-8-13/h7-10,15H,2-6,11-12H2,1H3,(H,20,23)
InChIKeyUAQVDIWYZGBPJO-UHFFFAOYSA-N
XLogP2.51
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]butanoic acid
CID 119170941
(2R)-1-(4-bromobenzoyl)-N-[2-(cyclopentanecarbonylamino)ethyl]pyrrolidine-2-carboxamide
CID 52831006
1-(4-bromobenzoyl)-N-prop-2-ynylpyrrolidine-2-carboxamide
CID 47091441
1-(4-bromobenzoyl)-N-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]pyrrolidine-2-carboxamide
CID 75456839
3-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]-2,2-dimethylpropanoic acid
CID 119250062
1-(4-bromobenzoyl)-N-[(2R)-2-(ethylamino)propyl]pyrrolidine-2-carboxamide
CID 120654985
1-(4-bromobenzoyl)-N-[(2S)-1-hydroxybutan-2-yl]pyrrolidine-2-carboxamide
CID 86803364
N-butyl-1-[4-(methanesulfonamido)benzoyl]pyrrolidine-2-carboxamide
CID 50831051
1-benzoyl-N-[2-(methylamino)ethyl]pyrrolidine-2-carboxamide
CID 119503511
5-[[1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carbonyl]amino]pentanoic acid
CID 119235014
(2S)-N-butyl-1-[4-(2,2-dimethylpropanoylamino)benzoyl]pyrrolidine-2-carboxamide
CID 92729966
1-benzoyl-N-(3-hydroxypropyl)piperidine-2-carboxamide
CID 110887535

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate?
The IUPAC name of methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate (CID 60613077) is methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate.
What is the SMILES notation for methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate?
The canonical SMILES for methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate is COC(=O)CCCCNC(=O)C1CCCN1C(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate?
The InChIKey is UAQVDIWYZGBPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN2O4/c1-25-16(22)6-2-3-11-20-17(23)15-5-4-12-21(15)18(24)13-7-9-14(19)10-8-13/h7-10,15H,2-6,11-12H2,1H3,(H,20,23).
What are the key properties of methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate?
methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate has a molecular weight of 411.30 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[1-(4-bromobenzoyl)pyrrolidine-2-carbonyl]amino]pentanoate is sourced from PubChem (CID 60613077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).