tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate

C29H45N5O5 — CID 166095537

IUPACtert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(N2CCC(N3CCN(CC4CCN(C(=O)OC(C)(C)C)C4)CC3)CC2)c(C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C29H45N5O5/c1-29(2,3)39-28(35)33-10-7-21(20-33)19-30-13-15-31(16-14-30)23-8-11-32(12-9-23)25-18-27(38-4)26(34(36)37)17-24(25)22-5-6-22/h17-18,21-23H,5-16,19-20H2,1-4H3
InChIKeyWIHJLFKMRLLZNI-UHFFFAOYSA-N
MW543.71 g/mol
LogP4.32
Rot. Bonds7

About tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 166095537) has the molecular formula C29H45N5O5 and a molecular weight of 543.71 g/mol. Its IUPAC name is tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID166095537
Molecular FormulaC29H45N5O5
Molecular Weight543.71 g/mol
Exact Mass543.34
IUPAC Nametert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate
SMILESCOc1cc(N2CCC(N3CCN(CC4CCN(C(=O)OC(C)(C)C)C4)CC3)CC2)c(C2CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C29H45N5O5/c1-29(2,3)39-28(35)33-10-7-21(20-33)19-30-13-15-31(16-14-30)23-8-11-32(12-9-23)25-18-27(38-4)26(34(36)37)17-24(25)22-5-6-22/h17-18,21-23H,5-16,19-20H2,1-4H3
InChIKeyWIHJLFKMRLLZNI-UHFFFAOYSA-N
XLogP4.32
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.71
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

1-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-(piperidin-4-ylmethyl)piperazine
CID 166095360
tert-butyl 4-[[4-(5-methoxy-2-methyl-4-nitrophenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 164853490
tert-butyl 4-[1-(2-acetyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 168874453
tert-butyl 4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]piperazine-1-carboxylate
CID 58071495
tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
CID 164853522
tert-butyl 3-[(6-nitro-2,3-dihydroindol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 10936945
tert-butyl 3-[(3-methoxy-4-nitrophenyl)methyl]azetidine-1-carboxylate
CID 158998230
tert-butyl 4-[[1-(3-hydroxy-4-nitrophenyl)piperidin-4-yl]methyl]piperazine-1-carboxylate
CID 172591174
1-[1-(2-ethyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
CID 163617744
CID 163933278
CID 163933278
tert-butyl 4-[1-[4-nitro-3-(2,2,2-trifluoroethoxy)phenyl]piperidin-4-yl]piperazine-1-carboxylate
CID 59452658
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]pyrrolidine-1-carboxylate
CID 177318456

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate (CID 166095537) is tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate is COc1cc(N2CCC(N3CCN(CC4CCN(C(=O)OC(C)(C)C)C4)CC3)CC2)c(C2CC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is WIHJLFKMRLLZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45N5O5/c1-29(2,3)39-28(35)33-10-7-21(20-33)19-30-13-15-31(16-14-30)23-8-11-32(12-9-23)25-18-27(38-4)26(34(36)37)17-24(25)22-5-6-22/h17-18,21-23H,5-16,19-20H2,1-4H3.
What are the key properties of tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 543.71 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-[1-(2-cyclopropyl-5-methoxy-4-nitrophenyl)piperidin-4-yl]piperazin-1-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166095537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).