(2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone

C17H23N3O5 — CID 129398386

IUPAC(2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@H](C3(C)OCCO3)C2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c1-11-8-13(15(18)14(9-11)20(22)23)16(21)19-5-3-4-12(10-19)17(2)24-6-7-25-17/h8-9,12H,3-7,10,18H2,1-2H3/t12-/m0/s1
InChIKeyFNDJVJOYSRMYDN-LBPRGKRZSA-N
MW349.39 g/mol
LogP2.10
Rot. Bonds3

About (2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone

(2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone (PubChem CID 129398386) has the molecular formula C17H23N3O5 and a molecular weight of 349.39 g/mol. Its IUPAC name is (2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
PubChem CID129398386
Molecular FormulaC17H23N3O5
Molecular Weight349.39 g/mol
Exact Mass349.16
IUPAC Name(2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone
SMILESCc1cc(C(=O)N2CCC[C@H](C3(C)OCCO3)C2)c(N)c([N+](=O)[O-])c1
InChIInChI=1S/C17H23N3O5/c1-11-8-13(15(18)14(9-11)20(22)23)16(21)19-5-3-4-12(10-19)17(2)24-6-7-25-17/h8-9,12H,3-7,10,18H2,1-2H3/t12-/m0/s1
InChIKeyFNDJVJOYSRMYDN-LBPRGKRZSA-N
XLogP2.10
TPSA107.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2-amino-5-methyl-3-nitrophenyl)-[3-(methylamino)piperidin-1-yl]methanone
CID 119491320
[3-(1-aminoethyl)piperidin-1-yl]-(2-amino-5-methyl-3-nitrophenyl)methanone
CID 119595193
(2-amino-5-methyl-3-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 111778742
1-(2-amino-5-methyl-3-nitrobenzoyl)piperidine-4-carboxylic acid
CID 119349839
(2-amino-5-methyl-3-nitrophenyl)-[(4S)-4-methoxy-4-methylazepan-1-yl]methanone
CID 124888559
(3-chloropiperidin-1-yl)-(5-methyl-2-nitrophenyl)methanone
CID 65460845
(2-amino-3-chloro-5-nitrophenyl)-(3-methylpiperidin-1-yl)methanone
CID 107199902
N-[4-hydroxy-3-[3-(2-methyl-1,3-dioxolan-2-yl)piperidine-1-carbonyl]phenyl]prop-2-enamide
CID 166408692
2-amino-N-[(4-cyclopropylmorpholin-2-yl)methyl]-5-methyl-3-nitrobenzamide
CID 102557689
(3-methylpiperidin-1-yl)-(2,3,4-trifluoro-5-nitrophenyl)methanone
CID 110317049
[3-(2-hydroxyethyl)piperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65463040
(3-bromopiperidin-1-yl)-(2-methyl-5-nitrophenyl)methanone
CID 80660382

Frequently Asked Questions

What is the IUPAC name of (2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
The IUPAC name of (2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone (CID 129398386) is (2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
The canonical SMILES for (2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone is Cc1cc(C(=O)N2CCC[C@H](C3(C)OCCO3)C2)c(N)c([N+](=O)[O-])c1.
What is the InChIKey of (2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
The InChIKey is FNDJVJOYSRMYDN-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H23N3O5/c1-11-8-13(15(18)14(9-11)20(22)23)16(21)19-5-3-4-12(10-19)17(2)24-6-7-25-17/h8-9,12H,3-7,10,18H2,1-2H3/t12-/m0/s1.
What are the key properties of (2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone?
(2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone has a molecular weight of 349.39 g/mol, XLogP of 2.10, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-amino-5-methyl-3-nitrophenyl)-[(3S)-3-(2-methyl-1,3-dioxolan-2-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 129398386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).