(2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide

C28H29ClN3O3+ — CID 91371753

IUPAC(2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NCc1cc(Cl)ccc1CN)C(=O)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H28ClN3O3/c1-18-7-6-14-32(18,27(34)31-17-20-15-21(29)13-12-19(20)16-30)26(33)28(35)24-10-4-2-8-22(24)23-9-3-5-11-25(23)28/h2-5,8-13,15,18,35H,6-7,14,16-17,30H2,1H3/p+1/t18-,32?/m1/s1
InChIKeyXYYOBVMVJDDDBQ-DTWMZXIHSA-O
MW491.01 g/mol
LogP4.45
Rot. Bonds4

About (2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide

(2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide (PubChem CID 91371753) has the molecular formula C28H29ClN3O3+ and a molecular weight of 491.01 g/mol. Its IUPAC name is (2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide.

Molecular Properties

Compound Name(2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide
PubChem CID91371753
Molecular FormulaC28H29ClN3O3+
Molecular Weight491.01 g/mol
Exact Mass490.19
IUPAC Name(2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide
SMILESC[C@@H]1CCC[N+]1(C(=O)NCc1cc(Cl)ccc1CN)C(=O)C1(O)c2ccccc2-c2ccccc21
InChIInChI=1S/C28H28ClN3O3/c1-18-7-6-14-32(18,27(34)31-17-20-15-21(29)13-12-19(20)16-30)26(33)28(35)24-10-4-2-8-22(24)23-9-3-5-11-25(23)28/h2-5,8-13,15,18,35H,6-7,14,16-17,30H2,1H3/p+1/t18-,32?/m1/s1
InChIKeyXYYOBVMVJDDDBQ-DTWMZXIHSA-O
XLogP4.45
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-1-[(2R)-2-amino-2-cyclohexylacetyl]-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-2-methylpyrrolidin-1-ium-1-carboxamide
CID 91603094
N-[2-[[2-(aminomethyl)-5-chlorophenyl]methylamino]-2-oxoethyl]-N-cyclopropyl-9-hydroxyfluorene-9-carboxamide
CID 23560143
ethyl 2-[[(1R)-2-[(2R)-1-[[2-(aminomethyl)-5-chlorophenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-yl]-1-cyclohexyl-2-oxoethyl]amino]acetate
CID 91563409
(2S)-N-[2-(aminomethyl)-5-chlorobenzoyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
CID 23560063
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(7-chloro-5-hydroxyindeno[1,2-b]pyridine-5-carbonyl)pyrrolidine-2-carboxamide
CID 11181141
(2S)-N-[[2-[[bis(2-hydroxyethyl)amino]methyl]-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
CID 12021268
tert-butyl (2R)-1-[[5-chloro-2-[2,2,2-trifluoro-1-(4-methoxyanilino)ethyl]phenyl]methylcarbamoyl]-2-methylpyrrolidin-1-ium-1-carboxylate
CID 91550469
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(3,3-diphenylpropanoyl)pyrrolidine-2-carboxamide
CID 23560056
(2S)-1-[[5-chloro-2-[(2-hydroxyethylamino)methyl]phenyl]methyl]-N-(9-hydroxyfluorene-9-carbonyl)pyrrolidine-2-carboxamide
CID 70072555
(2S)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxy-3,3-dimethylbutanoyl)pyrrolidine-2-carboxamide
CID 135385099
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-amino-3-phenylpropanoyl)pyrrolidine-2-carboxamide
CID 10136556
N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(2-hydroxyacetyl)pyrrolidine-2-carboxamide
CID 75010216

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide?
The IUPAC name of (2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide (CID 91371753) is (2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide.
What is the SMILES notation for (2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide?
The canonical SMILES for (2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide is C[C@@H]1CCC[N+]1(C(=O)NCc1cc(Cl)ccc1CN)C(=O)C1(O)c2ccccc2-c2ccccc21.
What is the InChIKey of (2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide?
The InChIKey is XYYOBVMVJDDDBQ-DTWMZXIHSA-O. The full InChI is InChI=1S/C28H28ClN3O3/c1-18-7-6-14-32(18,27(34)31-17-20-15-21(29)13-12-19(20)16-30)26(33)28(35)24-10-4-2-8-22(24)23-9-3-5-11-25(23)28/h2-5,8-13,15,18,35H,6-7,14,16-17,30H2,1H3/p+1/t18-,32?/m1/s1.
What are the key properties of (2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide?
(2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide has a molecular weight of 491.01 g/mol, XLogP of 4.45, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[[2-(aminomethyl)-5-chlorophenyl]methyl]-1-(9-hydroxyfluorene-9-carbonyl)-2-methylpyrrolidin-1-ium-1-carboxamide is sourced from PubChem (CID 91371753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).