tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene

C19H29Cl2NO3 — CID 156723494

IUPACtert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene
SMILESC=CC.CC(C)(C)OC(=O)N1CCCC1.COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H17NO2.C7H6Cl2O.C3H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-10-5-2-3-6(8)7(9)4-5;1-3-2/h4-7H2,1-3H3;2-4H,1H3;3H,1H2,2H3
InChIKeyBYFCDDFDDMIMTG-UHFFFAOYSA-N
MW390.35 g/mol
LogP6.21
Rot. Bonds1

About tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene

tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene (PubChem CID 156723494) has the molecular formula C19H29Cl2NO3 and a molecular weight of 390.35 g/mol. Its IUPAC name is tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene.

Molecular Properties

Compound Nametert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene
PubChem CID156723494
Molecular FormulaC19H29Cl2NO3
Molecular Weight390.35 g/mol
Exact Mass389.15
IUPAC Nametert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene
SMILESC=CC.CC(C)(C)OC(=O)N1CCCC1.COc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H17NO2.C7H6Cl2O.C3H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-10-5-2-3-6(8)7(9)4-5;1-3-2/h4-7H2,1-3H3;2-4H,1H3;3H,1H2,2H3
InChIKeyBYFCDDFDDMIMTG-UHFFFAOYSA-N
XLogP6.21
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene?
The IUPAC name of tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene (CID 156723494) is tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene.
What is the SMILES notation for tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene?
The canonical SMILES for tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene is C=CC.CC(C)(C)OC(=O)N1CCCC1.COc1ccc(Cl)c(Cl)c1.
What is the InChIKey of tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene?
The InChIKey is BYFCDDFDDMIMTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.C7H6Cl2O.C3H6/c1-9(2,3)12-8(11)10-6-4-5-7-10;1-10-5-2-3-6(8)7(9)4-5;1-3-2/h4-7H2,1-3H3;2-4H,1H3;3H,1H2,2H3.
What are the key properties of tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene?
tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene has a molecular weight of 390.35 g/mol, XLogP of 6.21, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl pyrrolidine-1-carboxylate;1,2-dichloro-4-methoxybenzene;prop-1-ene is sourced from PubChem (CID 156723494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).