tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide

C20H30ClN3O6 — CID 174584560

IUPACtert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide
SMILESCC(C)(C)OC=O.CC(C)Oc1cc(Cl)c(C(=O)NC2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20ClN3O4.C5H10O2/c1-9(2)23-14-8-12(16)11(7-13(14)19(21)22)15(20)18-10-3-5-17-6-4-10;1-5(2,3)7-4-6/h7-10,17H,3-6H2,1-2H3,(H,18,20);4H,1-3H3
InChIKeyYEHBKYHDWSYIOB-UHFFFAOYSA-N
MW443.93 g/mol
LogP3.48
Rot. Bonds6

About tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide

tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide (PubChem CID 174584560) has the molecular formula C20H30ClN3O6 and a molecular weight of 443.93 g/mol. Its IUPAC name is tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide.

Molecular Properties

Compound Nametert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide
PubChem CID174584560
Molecular FormulaC20H30ClN3O6
Molecular Weight443.93 g/mol
Exact Mass443.18
IUPAC Nametert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide
SMILESCC(C)(C)OC=O.CC(C)Oc1cc(Cl)c(C(=O)NC2CCNCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20ClN3O4.C5H10O2/c1-9(2)23-14-8-12(16)11(7-13(14)19(21)22)15(20)18-10-3-5-17-6-4-10;1-5(2,3)7-4-6/h7-10,17H,3-6H2,1-2H3,(H,18,20);4H,1-3H3
InChIKeyYEHBKYHDWSYIOB-UHFFFAOYSA-N
XLogP3.48
TPSA119.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.93
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

tert-butyl 4-[(2-ethenyl-5-nitro-4-propan-2-yloxybenzoyl)amino]piperidine-1-carboxylate
CID 59764542
5-chloro-2-propan-2-yloxy-N-pyrrolidin-3-ylbenzamide
CID 119449786
2-methyl-3-nitro-N-piperidin-4-ylbenzamide;hydrochloride
CID 119386306
2,5-dichloro-N-piperidin-4-ylbenzamide
CID 43345741
2-chloro-N-cyclopentyl-4-(methylamino)-5-nitrobenzamide
CID 59529848
2-chloro-4,5-difluoro-N-piperidin-4-ylbenzamide
CID 119388800
4-tert-butyl-3-nitro-N-pyrrolidin-3-ylbenzamide
CID 119453941
N-(azepan-4-yl)-3-methoxy-4-nitrobenzamide
CID 105061010
1-[2-chloro-4-(difluoromethoxy)-5-nitrophenyl]ethanone
CID 171006601
tert-butyl formate;1-(4-fluorophenyl)-3-piperidin-4-ylurea
CID 174569625
2-chloro-5-(3-methylbutanoylamino)-N-piperidin-4-ylbenzamide
CID 119386824
2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide
CID 74513680

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide?
The IUPAC name of tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide (CID 174584560) is tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide.
What is the SMILES notation for tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide?
The canonical SMILES for tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide is CC(C)(C)OC=O.CC(C)Oc1cc(Cl)c(C(=O)NC2CCNCC2)cc1[N+](=O)[O-].
What is the InChIKey of tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide?
The InChIKey is YEHBKYHDWSYIOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O4.C5H10O2/c1-9(2)23-14-8-12(16)11(7-13(14)19(21)22)15(20)18-10-3-5-17-6-4-10;1-5(2,3)7-4-6/h7-10,17H,3-6H2,1-2H3,(H,18,20);4H,1-3H3.
What are the key properties of tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide?
tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide has a molecular weight of 443.93 g/mol, XLogP of 3.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-chloro-5-nitro-N-piperidin-4-yl-4-propan-2-yloxybenzamide is sourced from PubChem (CID 174584560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).