(3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate

C17H25N3O4 — CID 68868014

IUPAC(3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CCC[C@H](CNc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)20(16(21)22)10-6-7-13(12-20)11-18-14-8-4-5-9-15(14)19(23)24/h4-5,8-9,13,18H,6-7,10-12H2,1-3H3/t13-,20?/m1/s1
InChIKeyDZAFSOLMLYXJLY-CRIUFTBBSA-N
MW335.40 g/mol
LogP2.38
Rot. Bonds4

About (3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate

(3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate (PubChem CID 68868014) has the molecular formula C17H25N3O4 and a molecular weight of 335.40 g/mol. Its IUPAC name is (3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate
PubChem CID68868014
Molecular FormulaC17H25N3O4
Molecular Weight335.40 g/mol
Exact Mass335.18
IUPAC Name(3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])CCC[C@H](CNc2ccccc2[N+](=O)[O-])C1
InChIInChI=1S/C17H25N3O4/c1-17(2,3)20(16(21)22)10-6-7-13(12-20)11-18-14-8-4-5-9-15(14)19(23)24/h4-5,8-9,13,18H,6-7,10-12H2,1-3H3/t13-,20?/m1/s1
InChIKeyDZAFSOLMLYXJLY-CRIUFTBBSA-N
XLogP2.38
TPSA95.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-nitro-N-(thian-3-ylmethyl)aniline
CID 114282787
N-[(4-methoxycyclohexyl)methyl]-2-nitroaniline
CID 139465701
1-(4-aminopiperidin-1-yl)-2-(2-nitroanilino)ethanone
CID 119375489
N-(1-amino-2-cyclopropylpropan-2-yl)-3-(2-nitroanilino)propanamide
CID 119572924
N-[(1,1-dioxothiolan-2-yl)methyl]-2-methyl-3-nitroaniline
CID 81039873
3-chloro-2,2-dimethyl-N-(2-nitrophenyl)propanamide
CID 63679610
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
CID 133340616
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2-nitroanilino)ethanone
CID 119624128
N-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(2-nitroanilino)acetamide
CID 102554767
3-cyclohexyl-N-(2-methyl-3-nitrophenyl)propanamide
CID 890273
2-cyclopentyl-N-(2-methyl-3-nitrophenyl)acetamide
CID 9395610
2-(cyclopentylamino)-N-(2-nitrophenyl)acetamide
CID 54917838

Frequently Asked Questions

What is the IUPAC name of (3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate?
The IUPAC name of (3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate (CID 68868014) is (3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate.
What is the SMILES notation for (3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate?
The canonical SMILES for (3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])CCC[C@H](CNc2ccccc2[N+](=O)[O-])C1.
What is the InChIKey of (3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate?
The InChIKey is DZAFSOLMLYXJLY-CRIUFTBBSA-N. The full InChI is InChI=1S/C17H25N3O4/c1-17(2,3)20(16(21)22)10-6-7-13(12-20)11-18-14-8-4-5-9-15(14)19(23)24/h4-5,8-9,13,18H,6-7,10-12H2,1-3H3/t13-,20?/m1/s1.
What are the key properties of (3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate?
(3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate has a molecular weight of 335.40 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate is sourced from PubChem (CID 68868014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).