(2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

C20H27N3O5 — CID 27602823

IUPAC(2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESC[C@@H]1CCCN([C@@H](C(=O)NC2CCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)C1
InChIInChI=1S/C20H27N3O5/c1-13-5-4-8-22(11-13)19(20(24)21-14-6-2-3-7-14)15-9-17-18(28-12-27-17)10-16(15)23(25)26/h9-10,13-14,19H,2-8,11-12H2,1H3,(H,21,24)/t13-,19-/m1/s1
InChIKeyHIPHZGNFRQKINA-BFUOFWGJSA-N
MW389.45 g/mol
LogP3.16
Rot. Bonds5

About (2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide

(2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (PubChem CID 27602823) has the molecular formula C20H27N3O5 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
PubChem CID27602823
Molecular FormulaC20H27N3O5
Molecular Weight389.45 g/mol
Exact Mass389.20
IUPAC Name(2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
SMILESC[C@@H]1CCCN([C@@H](C(=O)NC2CCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)C1
InChIInChI=1S/C20H27N3O5/c1-13-5-4-8-22(11-13)19(20(24)21-14-6-2-3-7-14)15-9-17-18(28-12-27-17)10-16(15)23(25)26/h9-10,13-14,19H,2-8,11-12H2,1H3,(H,21,24)/t13-,19-/m1/s1
InChIKeyHIPHZGNFRQKINA-BFUOFWGJSA-N
XLogP3.16
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.16
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

N-cyclohexyl-2-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 4644706
(2R)-N-cyclohexyl-2-[2,2-dimethoxyethyl(methyl)amino]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 93010694
N-cyclopentyl-2-(dibenzylamino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 15995637
cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanol
CID 177352286
2-(1,3-benzodioxol-5-yl)-2-(3-methylpiperidin-1-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 4135042
1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 171292192
N-cyclohexyl-2-(N-ethyl-3-methylanilino)-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide
CID 4644709
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 4-[(3S)-3-methylpiperidin-1-yl]-3-nitrobenzoate
CID 8854499
(S)-cyclohexyl-(6-nitro-1,3-benzodioxol-5-yl)methanamine
CID 171228079
ethyl 2-[benzyl-[2-(cyclohexylamino)-1-(6-nitro-1,3-benzodioxol-5-yl)-2-oxoethyl]amino]acetate
CID 46504468
[2-(cyclohexylamino)-2-oxoethyl] 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18193939
cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methanone
CID 177352316

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide (CID 27602823) is (2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is C[C@@H]1CCCN([C@@H](C(=O)NC2CCCC2)c2cc3c(cc2[N+](=O)[O-])OCO3)C1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
The InChIKey is HIPHZGNFRQKINA-BFUOFWGJSA-N. The full InChI is InChI=1S/C20H27N3O5/c1-13-5-4-8-22(11-13)19(20(24)21-14-6-2-3-7-14)15-9-17-18(28-12-27-17)10-16(15)23(25)26/h9-10,13-14,19H,2-8,11-12H2,1H3,(H,21,24)/t13-,19-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide?
(2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide has a molecular weight of 389.45 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(3R)-3-methylpiperidin-1-yl]-2-(6-nitro-1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 27602823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).