tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate

C20H30N4O6 — CID 130366774

IUPACtert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate
SMILESCNc1c(OC)cc(C(=O)N2C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H30N4O6/c1-12-7-8-14(22-19(26)30-20(2,3)4)11-23(12)18(25)13-9-15(24(27)28)17(21-5)16(10-13)29-6/h9-10,12,14,21H,7-8,11H2,1-6H3,(H,22,26)/t12-,14+/m0/s1
InChIKeyKFRYGEPZZPZVFS-GXTWGEPZSA-N
MW422.48 g/mol
LogP3.16
Rot. Bonds5

About tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate (PubChem CID 130366774) has the molecular formula C20H30N4O6 and a molecular weight of 422.48 g/mol. Its IUPAC name is tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate
PubChem CID130366774
Molecular FormulaC20H30N4O6
Molecular Weight422.48 g/mol
Exact Mass422.22
IUPAC Nametert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate
SMILESCNc1c(OC)cc(C(=O)N2C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]2C)cc1[N+](=O)[O-]
InChIInChI=1S/C20H30N4O6/c1-12-7-8-14(22-19(26)30-20(2,3)4)11-23(12)18(25)13-9-15(24(27)28)17(21-5)16(10-13)29-6/h9-10,12,14,21H,7-8,11H2,1-6H3,(H,22,26)/t12-,14+/m0/s1
InChIKeyKFRYGEPZZPZVFS-GXTWGEPZSA-N
XLogP3.16
TPSA123.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.48
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate (CID 130366774) is tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate is CNc1c(OC)cc(C(=O)N2C[C@H](NC(=O)OC(C)(C)C)CC[C@@H]2C)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate?
The InChIKey is KFRYGEPZZPZVFS-GXTWGEPZSA-N. The full InChI is InChI=1S/C20H30N4O6/c1-12-7-8-14(22-19(26)30-20(2,3)4)11-23(12)18(25)13-9-15(24(27)28)17(21-5)16(10-13)29-6/h9-10,12,14,21H,7-8,11H2,1-6H3,(H,22,26)/t12-,14+/m0/s1.
What are the key properties of tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate has a molecular weight of 422.48 g/mol, XLogP of 3.16, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,6S)-1-[3-methoxy-4-(methylamino)-5-nitrobenzoyl]-6-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 130366774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).