[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

C19H27N3O5 — CID 7998698

IUPAC[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)NC(C)(C)C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H27N3O5/c1-13-6-5-9-21(11-13)15-8-7-14(10-16(15)22(25)26)18(24)27-12-17(23)20-19(2,3)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,20,23)/t13-/m1/s1
InChIKeyPYSAWVYOACXFNS-CYBMUJFWSA-N
MW377.44 g/mol
LogP2.90
Rot. Bonds5

About [2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate

[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (PubChem CID 7998698) has the molecular formula C19H27N3O5 and a molecular weight of 377.44 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
PubChem CID7998698
Molecular FormulaC19H27N3O5
Molecular Weight377.44 g/mol
Exact Mass377.20
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
SMILESC[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)NC(C)(C)C)cc2[N+](=O)[O-])C1
InChIInChI=1S/C19H27N3O5/c1-13-6-5-9-21(11-13)15-8-7-14(10-16(15)22(25)26)18(24)27-12-17(23)20-19(2,3)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,20,23)/t13-/m1/s1
InChIKeyPYSAWVYOACXFNS-CYBMUJFWSA-N
XLogP2.90
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854291
[2-(2-methylanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 42962947
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483775
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854262
[2-[[(1R,2S)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 11914789
[2-(3-methylbutylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376574
(2-oxo-2-piperidin-1-ylethyl) 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7376617
[2-[[(1S)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 9483786
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854679
[2-(2,5-dichloroanilino)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 4638659
[2-oxo-2-(prop-2-enylcarbamoylamino)ethyl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 7753846
[2-(3,4-dimethylphenyl)-2-oxoethyl] 4-(3-methylpiperidin-1-yl)-3-nitrobenzoate
CID 23876142

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate (CID 7998698) is [2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is C[C@@H]1CCCN(c2ccc(C(=O)OCC(=O)NC(C)(C)C)cc2[N+](=O)[O-])C1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
The InChIKey is PYSAWVYOACXFNS-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H27N3O5/c1-13-6-5-9-21(11-13)15-8-7-14(10-16(15)22(25)26)18(24)27-12-17(23)20-19(2,3)4/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H,20,23)/t13-/m1/s1.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate?
[2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate has a molecular weight of 377.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 4-[(3R)-3-methylpiperidin-1-yl]-3-nitrobenzoate is sourced from PubChem (CID 7998698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).