tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate

C19H29N3O7 — CID 100668584

IUPACtert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate
SMILESCOc1cc(N2CCC(CO)(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H29N3O7/c1-18(2,3)29-17(24)20-19(12-23)6-8-21(9-7-19)13-10-15(27-4)16(28-5)11-14(13)22(25)26/h10-11,23H,6-9,12H2,1-5H3,(H,20,24)
InChIKeyPRLPWSOIWUNNHM-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.47
Rot. Bonds6

About tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate

tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate (PubChem CID 100668584) has the molecular formula C19H29N3O7 and a molecular weight of 411.46 g/mol. Its IUPAC name is tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate
PubChem CID100668584
Molecular FormulaC19H29N3O7
Molecular Weight411.46 g/mol
Exact Mass411.20
IUPAC Nametert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate
SMILESCOc1cc(N2CCC(CO)(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H29N3O7/c1-18(2,3)29-17(24)20-19(12-23)6-8-21(9-7-19)13-10-15(27-4)16(28-5)11-14(13)22(25)26/h10-11,23H,6-9,12H2,1-5H3,(H,20,24)
InChIKeyPRLPWSOIWUNNHM-UHFFFAOYSA-N
XLogP2.47
TPSA123.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', '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

1-(4,5-dimethoxy-2-nitrophenyl)pyrrolidine
CID 616606
N-[1-(hydroxymethyl)cyclopentyl]-3-methoxy-4-nitrobenzamide
CID 115970064
tert-butyl 6-(2,5-dimethoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 178015628
tert-butyl N-(2-methoxy-5-nitro-4-pyrrol-1-ylphenyl)carbamate
CID 178145833
tert-butyl N-[[1-(4-bromo-2-nitrophenyl)-4-hydroxypiperidin-4-yl]methyl]carbamate
CID 178082221
2-methoxy-5-nitro-4-piperidin-1-ylbenzohydrazide
CID 50879598
tert-butyl N-[6-(3-methoxy-4-nitrophenyl)-2,6-diazaspiro[3.3]heptan-2-yl]carbamate
CID 141372206
1-[4-(4-fluoro-5-methoxy-2-nitrophenyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133373587
tert-butyl N-[1-(4-amino-2-methoxyphenyl)-4-methylpiperidin-4-yl]carbamate
CID 142621565
1-(4,5-dimethoxy-2-nitrophenyl)ethyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 14523309
1-(4,5-dimethoxy-2-nitrophenyl)imidazole-4-carboxylic acid
CID 83004258
tert-butyl 3-[3-(5-methoxy-2-methyl-4-nitrophenyl)-3,9-diazaspiro[5.5]undecan-9-yl]azetidine-1-carboxylate
CID 164853522

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate (CID 100668584) is tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate is COc1cc(N2CCC(CO)(NC(=O)OC(C)(C)C)CC2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate?
The InChIKey is PRLPWSOIWUNNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O7/c1-18(2,3)29-17(24)20-19(12-23)6-8-21(9-7-19)13-10-15(27-4)16(28-5)11-14(13)22(25)26/h10-11,23H,6-9,12H2,1-5H3,(H,20,24).
What are the key properties of tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate?
tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate has a molecular weight of 411.46 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4,5-dimethoxy-2-nitrophenyl)-4-(hydroxymethyl)piperidin-4-yl]carbamate is sourced from PubChem (CID 100668584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).